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COMGENEX-ZINC04756350

 MMsINC code: MMs01158271
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccc(cc1)C(C)C)Cc1ccccc1C
InChI:   InChI=1/C25H28N4O2/c1-16(2)18-8-10-20(11-9-18)26-25(31)29-13-12-22-21(15-29)24(30)28-23(27-22)14-19-7-5-4-6-17(19)3/h4-11,16H,12-15H2,1-3H3,(H,26,31)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -6.54506  SlogP: 4.38109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644808  Sterimol/B1: 2.28266  Sterimol/B2: 4.35444  Sterimol/B3: 6.19673
  Sterimol/B4: 7.08371  Sterimol/L: 20.6009 
 
 Surface and Volume Properties
  Accessible surface: 714.208  Positive charged surface: 477.286  Negative charged surface: 236.922  Volume: 415.125
  Hydrophobic surface: 565.976  Hydrophilic surface: 148.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.