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NCID-ZINC01573377

 MMsINC code: MMs02232850
Type: Ionized
Formula: C32H48N6+2
SMILES:   [NH+](CC(Nc1cc(nc2c1ccc1c2ccc2c1nc(cc2NC(C[NH+](CC)CC)C)C)C)
C)(CC)CC
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)/p+2/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.778 g/mol  logS: -6.3698  SlogP: 4.00324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143879  Sterimol/B1: 2.11139  Sterimol/B2: 5.50995  Sterimol/B3: 6.54218
  Sterimol/B4: 7.35441  Sterimol/L: 19.6439 
 
 Surface and Volume Properties
  Accessible surface: 855.936  Positive charged surface: 628.258  Negative charged surface: 211.741  Volume: 565.75
  Hydrophobic surface: 688.009  Hydrophilic surface: 167.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02232848
NCID-ZINC01573377