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COMGENEX-ZINC04802993

 MMsINC code: MMs01163000
Type: Ionized
Formula: C24H34N5O2+
SMILES:   O=C(N(CC(C)C)CCC(=O)N1CC[NH+](CC1)Cc1ccccc1)c1ncc(nc1)C
InChI:   InChI=1/C24H33N5O2/c1-19(2)17-29(24(31)22-16-25-20(3)15-26-22)10-9-23(30)28-13-11-27(12-14-28)18-21-7-5-4-6-8-21/h4-8,15-16,19H,9-14,17-18H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -1.84454  SlogP: 1.46702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103432  Sterimol/B1: 2.11011  Sterimol/B2: 4.85631  Sterimol/B3: 5.01494
  Sterimol/B4: 11.975  Sterimol/L: 17.9862 
 
 Surface and Volume Properties
  Accessible surface: 767.772  Positive charged surface: 568.421  Negative charged surface: 199.351  Volume: 442.625
  Hydrophobic surface: 636.814  Hydrophilic surface: 130.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01162999
COMGENEX-ZINC04802993