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COMGENEX-ZINC06695203

 MMsINC code: MMs01186800
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C(Nc1cc2cc(n(c2cc1)CCC)C(=O)NCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H29N3O2/c1-5-12-27-21-11-10-20(26-23(28)18-8-6-17(4)7-9-18)13-19(21)14-22(27)24(29)25-15-16(2)3/h6-11,13-14,16H,5,12,15H2,1-4H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.57148  SlogP: 5.26422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234407  Sterimol/B1: 2.10573  Sterimol/B2: 2.4902  Sterimol/B3: 3.94554
  Sterimol/B4: 10.6969  Sterimol/L: 21.8178 
 
 Surface and Volume Properties
  Accessible surface: 730.831  Positive charged surface: 462.447  Negative charged surface: 263.25  Volume: 403.625
  Hydrophobic surface: 596.397  Hydrophilic surface: 134.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.