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COMGENEX-ZINC04797272

 MMsINC code: MMs01162427
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(CC(C)C)CCC(=O)NC(CCc1ccccc1)C)c1ncc(nc1)C
InChI:   InChI=1/C23H32N4O2/c1-17(2)16-27(23(29)21-15-24-19(4)14-25-21)13-12-22(28)26-18(3)10-11-20-8-6-5-7-9-20/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -2.51864  SlogP: 3.41079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704535  Sterimol/B1: 2.01281  Sterimol/B2: 3.93056  Sterimol/B3: 4.28082
  Sterimol/B4: 11.9089  Sterimol/L: 18.22 
 
 Surface and Volume Properties
  Accessible surface: 721.05  Positive charged surface: 496.152  Negative charged surface: 224.898  Volume: 414.5
  Hydrophobic surface: 596.564  Hydrophilic surface: 124.486
 
 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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Ions/Tautomers related molecules: no related molecules available.