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COMGENEX-ZINC04515597

 MMsINC code: MMs01144361
Type: Neutral
Formula: C25H38N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(CC)C)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C25H38N4O2/c1-8-20(5)29(25(31)26-23-13-9-11-19(4)21(23)6)17-24(30)28(15-18(2)3)16-22-12-10-14-27(22)7/h9-14,18,20H,8,15-17H2,1-7H3,(H,26,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -3.86816  SlogP: 5.58474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086548  Sterimol/B1: 2.11187  Sterimol/B2: 2.41616  Sterimol/B3: 5.30828
  Sterimol/B4: 10.7299  Sterimol/L: 17.0467 
 
 Surface and Volume Properties
  Accessible surface: 718.769  Positive charged surface: 481.062  Negative charged surface: 237.707  Volume: 450.5
  Hydrophobic surface: 598.496  Hydrophilic surface: 120.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.