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COMGENEX-ZINC04755010

 MMsINC code: MMs01158135
Type: Tautomer
Formula: C21H23N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(C)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C21H23N3O3/c1-13(2)23-21(25)10-16(15-4-5-18-19(9-15)27-12-26-18)17-11-22-20-8-14(3)6-7-24(17)20/h4-9,11,13,16H,10,12H2,1-3H3,(H,23,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.44054  SlogP: 3.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112628  Sterimol/B1: 3.12635  Sterimol/B2: 3.97784  Sterimol/B3: 5.09198
  Sterimol/B4: 8.77176  Sterimol/L: 16.7974 
 
 Surface and Volume Properties
  Accessible surface: 639.452  Positive charged surface: 430.291  Negative charged surface: 209.161  Volume: 354.625
  Hydrophobic surface: 491.764  Hydrophilic surface: 147.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01158134
COMGENEX-ZINC04755010