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COMGENEX-ZINC04711546

 MMsINC code: MMs01154320
Type: Neutral
Formula: C25H38N4O2
SMILES:   O=C(N(CCC)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1cccc(C)c1C)CC(C)C
InChI:   InChI=1/C25H38N4O2/c1-9-13-28(24(31)14-17(2)3)16-23(30)26-22-15-21(25(6,7)8)27-29(22)20-12-10-11-18(4)19(20)5/h10-12,15,17H,9,13-14,16H2,1-8H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -5.44036  SlogP: 5.00984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142915  Sterimol/B1: 2.17061  Sterimol/B2: 3.73462  Sterimol/B3: 8.26853
  Sterimol/B4: 9.11168  Sterimol/L: 17.9986 
 
 Surface and Volume Properties
  Accessible surface: 788.671  Positive charged surface: 529.352  Negative charged surface: 259.319  Volume: 452.25
  Hydrophobic surface: 624.151  Hydrophilic surface: 164.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.