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ANALYTICONDISCOVERY-ZINC05397739

 MMsINC code: MMs00036092
Type: Ionized
Formula: C31H31N4O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)Cc2ccc(cc2)-c2ncccc2)=C(C=C1)c1ccc
(NC(=O)C)cc1
InChI:   InChI=1/C31H30N4O2/c1-21(36)33-27-11-9-24(10-12-27)28-13-14-30(37)35-19-23-16-26(31(28)35)20-34(18-23)17-22-5-7-25(8-6-22)29-4-2-3-15-32-29/h2-15,23,26H,16-20H2,1H3,(H,33,36)/p+1/t23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.615 g/mol  logS: -5.98079  SlogP: 3.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229044  Sterimol/B1: 2.19042  Sterimol/B2: 3.69877  Sterimol/B3: 7.11094
  Sterimol/B4: 12.4068  Sterimol/L: 16.0097 
 
 Surface and Volume Properties
  Accessible surface: 761.935  Positive charged surface: 508.137  Negative charged surface: 250.834  Volume: 491.125
  Hydrophobic surface: 648.636  Hydrophilic surface: 113.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00036091
ANALYTICONDISCOVERY-ZINC05397739