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NCID-ZINC01573377

 MMsINC code: MMs02232848
Type: Neutral
Formula: C32H46N6
SMILES:   n1c2c(ccc3c2ccc2c3nc(cc2NC(CN(CC)CC)C)C)c(NC(CN(CC)CC)C)cc1C
InChI:   InChI=1/C32H46N6/c1-9-37(10-2)19-23(7)33-29-17-21(5)35-31-25-14-16-28-30(34-24(8)20-38(11-3)12-4)18-22(6)36-32(28)26(25)13-15-27(29)31/h13-18,23-24H,9-12,19-20H2,1-8H3,(H,33,35)(H,34,36)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.762 g/mol  logS: -6.41858  SlogP: 6.83744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898565  Sterimol/B1: 2.22671  Sterimol/B2: 6.09995  Sterimol/B3: 7.03443
  Sterimol/B4: 7.68752  Sterimol/L: 20.3198 
 
 Surface and Volume Properties
  Accessible surface: 913.221  Positive charged surface: 640.576  Negative charged surface: 252.428  Volume: 554.75
  Hydrophobic surface: 756.808  Hydrophilic surface: 156.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02232850
NCID-ZINC01573377


MMs02232849
NCID-ZINC01573377