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NIH-ZINC03046922

 MMsINC code: MMs02525699
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C24H24N4O2/c29-23(26-12-9-18-5-1-2-7-20(18)16-26)15-22(27-14-11-25-17-27)24(30)28-13-10-19-6-3-4-8-21(19)28/h1-8,11,14,17,22H,9-10,12-13,15-16H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -3.85769  SlogP: 3.35034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100413  Sterimol/B1: 3.03245  Sterimol/B2: 3.70303  Sterimol/B3: 5.07545
  Sterimol/B4: 9.33558  Sterimol/L: 17.4575 
 
 Surface and Volume Properties
  Accessible surface: 678.126  Positive charged surface: 457.658  Negative charged surface: 220.468  Volume: 390.5
  Hydrophobic surface: 616.347  Hydrophilic surface: 61.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.