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COMGENEX-ZINC06727802

 MMsINC code: MMs01196047
Type: Neutral
Formula: C23H25NO3
SMILES:   O1CCCC1C(=O)N(Cc1oc2c(c1)cccc2)CCCc1ccccc1
InChI:   InChI=1/C23H25NO3/c25-23(22-13-7-15-26-22)24(14-6-10-18-8-2-1-3-9-18)17-20-16-19-11-4-5-12-21(19)27-20/h1-5,8-9,11-12,16,22H,6-7,10,13-15,17H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.74943  SlogP: 4.83957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803102  Sterimol/B1: 3.47468  Sterimol/B2: 3.77579  Sterimol/B3: 3.8417
  Sterimol/B4: 9.29762  Sterimol/L: 18.3954 
 
 Surface and Volume Properties
  Accessible surface: 668.078  Positive charged surface: 417.666  Negative charged surface: 245.656  Volume: 369.75
  Hydrophobic surface: 613.856  Hydrophilic surface: 54.222
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.