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COMGENEX-ZINC06687497

 MMsINC code: MMs01181836
Type: Neutral
Formula: C25H24N2O2
SMILES:   o1c2c(cc1C(=O)N(Cc1ncccc1)C(CCc1ccccc1)C)cccc2
InChI:   InChI=1/C25H24N2O2/c1-19(14-15-20-9-3-2-4-10-20)27(18-22-12-7-8-16-26-22)25(28)24-17-21-11-5-6-13-23(21)29-24/h2-13,16-17,19H,14-15,18H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.0443  SlogP: 5.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234579  Sterimol/B1: 1.97771  Sterimol/B2: 4.45228  Sterimol/B3: 5.15057
  Sterimol/B4: 9.4012  Sterimol/L: 16.8708 
 
 Surface and Volume Properties
  Accessible surface: 643.226  Positive charged surface: 401.05  Negative charged surface: 237.727  Volume: 386.5
  Hydrophobic surface: 598.937  Hydrophilic surface: 44.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.