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COMGENEX-ZINC04720406

 MMsINC code: MMs01155542
Type: Tautomer
Formula: C24H28N4O3
SMILES:   O(C)c1cc(ccc1)C(CC(=O)N1CCN(CC1)C(=O)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H28N4O3/c1-17-7-8-28-22(16-25-23(28)13-17)21(19-5-4-6-20(14-19)31-3)15-24(30)27-11-9-26(10-12-27)18(2)29/h4-8,13-14,16,21H,9-12,15H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -2.99819  SlogP: 2.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925576  Sterimol/B1: 2.56907  Sterimol/B2: 3.65003  Sterimol/B3: 5.14246
  Sterimol/B4: 10.5506  Sterimol/L: 18.6691 
 
 Surface and Volume Properties
  Accessible surface: 711.782  Positive charged surface: 500.612  Negative charged surface: 211.17  Volume: 412.5
  Hydrophobic surface: 624.873  Hydrophilic surface: 86.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01155541
COMGENEX-ZINC04720406