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ASINEX-ZINC02750866

 MMsINC code: MMs00277483
Type: Neutral
Formula: C23H23NO3
SMILES:   O1CCCC1CNC(=O)c1ccc(cc1)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H23NO3/c25-23(24-15-20-7-4-14-26-20)19-12-10-17(11-13-19)16-27-22-9-3-6-18-5-1-2-8-21(18)22/h1-3,5-6,8-13,20H,4,7,14-16H2,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.441 g/mol  logS: -5.92219  SlogP: 4.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479494  Sterimol/B1: 2.629  Sterimol/B2: 4.06025  Sterimol/B3: 4.7848
  Sterimol/B4: 7.13958  Sterimol/L: 20.8555 
 
 Surface and Volume Properties
  Accessible surface: 682.755  Positive charged surface: 426.194  Negative charged surface: 245.49  Volume: 360
  Hydrophobic surface: 624.94  Hydrophilic surface: 57.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.