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COMGENEX-ZINC04417826

 MMsINC code: MMs01137546
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(Nc1cc(C(=O)NCCC)c(N2CCCCC2)cc1)c1ccccc1C
InChI:   InChI=1/C23H29N3O2/c1-3-13-24-22(27)20-16-18(11-12-21(20)26-14-7-4-8-15-26)25-23(28)19-10-6-5-9-17(19)2/h5-6,9-12,16H,3-4,7-8,13-15H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.18546  SlogP: 4.37742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473759  Sterimol/B1: 2.49904  Sterimol/B2: 3.20722  Sterimol/B3: 4.06299
  Sterimol/B4: 11.8717  Sterimol/L: 17.3572 
 
 Surface and Volume Properties
  Accessible surface: 695.982  Positive charged surface: 489.469  Negative charged surface: 206.513  Volume: 390.125
  Hydrophobic surface: 611.657  Hydrophilic surface: 84.325
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.