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COMGENEX-ZINC06696998

 MMsINC code: MMs01188967
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1cc(ccc1)C(=O)N1CC2=C(N=C(NC2=O)c2ccc(cc2)CC)CC1
InChI:   InChI=1/C23H23N3O3/c1-3-15-7-9-16(10-8-15)21-24-20-11-12-26(14-19(20)22(27)25-21)23(28)17-5-4-6-18(13-17)29-2/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.64765  SlogP: 2.93417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473353  Sterimol/B1: 3.01107  Sterimol/B2: 4.42666  Sterimol/B3: 5.02184
  Sterimol/B4: 6.4085  Sterimol/L: 19.7312 
 
 Surface and Volume Properties
  Accessible surface: 668.04  Positive charged surface: 441.679  Negative charged surface: 226.361  Volume: 370.625
  Hydrophobic surface: 534.155  Hydrophilic surface: 133.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.