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COMGENEX-ZINC06663338

 MMsINC code: MMs01176472
Type: Neutral
Formula: C25H26N2O2
SMILES:   O1c2c(CC1)cccc2C(=O)N(Cc1ncccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C25H26N2O2/c1-19(13-14-20-8-3-2-4-9-20)27(18-22-11-5-6-16-26-22)25(28)23-12-7-10-21-15-17-29-24(21)23/h2-12,16,19H,13-15,17-18H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=307.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -4.6803  SlogP: 4.94654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170542  Sterimol/B1: 3.2186  Sterimol/B2: 3.46631  Sterimol/B3: 5.44494
  Sterimol/B4: 8.39939  Sterimol/L: 16.4956 
 
 Surface and Volume Properties
  Accessible surface: 633.702  Positive charged surface: 421.84  Negative charged surface: 211.862  Volume: 386.75
  Hydrophobic surface: 581.865  Hydrophilic surface: 51.837
 
 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.