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COMGENEX-ZINC06710974

 MMsINC code: MMs01191167
Type: Neutral
Formula: C21H24N4O3
SMILES:   O=C1N(CCC)C(=O)N(c2c1cccc2)C(CC)C(=O)NCc1ncccc1
InChI:   InChI=1/C21H24N4O3/c1-3-13-24-20(27)16-10-5-6-11-18(16)25(21(24)28)17(4-2)19(26)23-14-15-9-7-8-12-22-15/h5-12,17H,3-4,13-14H2,1-2H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -3.61913  SlogP: 3.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106036  Sterimol/B1: 2.17761  Sterimol/B2: 3.62585  Sterimol/B3: 5.37773
  Sterimol/B4: 10.4503  Sterimol/L: 16.9471 
 
 Surface and Volume Properties
  Accessible surface: 653.606  Positive charged surface: 425.189  Negative charged surface: 228.417  Volume: 369.75
  Hydrophobic surface: 523.408  Hydrophilic surface: 130.198
 
 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.