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NCID-ZINC01573377

 MMsINC code: MMs02232849
Type: Tautomer
Formula: C32H50N6+4
SMILES:   [nH+]1c2c(ccc3c2ccc2c3[nH+]c(cc2NC(C[NH+](CC)CC)C)C)c(NC(C[N
H+](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)/p+4/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.794 g/mol  logS: -6.32102  SlogP: 2.84144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990712  Sterimol/B1: 2.2109  Sterimol/B2: 5.33954  Sterimol/B3: 7.6199
  Sterimol/B4: 7.88877  Sterimol/L: 20.7681 
 
 Surface and Volume Properties
  Accessible surface: 913.958  Positive charged surface: 668.281  Negative charged surface: 226.467  Volume: 573.5
  Hydrophobic surface: 721.222  Hydrophilic surface: 192.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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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Parent related molecule:


MMs02232848
NCID-ZINC01573377