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CHEMDIV-ZINC06913556

 MMsINC code: MMs01060152
Type: Neutral
Formula: C23H25ClN2O2
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCC2OCCC2)c(C)c1C
InChI:   InChI=1/C23H25ClN2O2/c1-15-16(2)26(14-17-5-8-19(24)9-6-17)22-10-7-18(12-21(15)22)23(27)25-13-20-4-3-11-28-20/h5-10,12,20H,3-4,11,13-14H2,1-2H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.918 g/mol  logS: -5.38599  SlogP: 5.13504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433432  Sterimol/B1: 2.30535  Sterimol/B2: 3.49587  Sterimol/B3: 4.77323
  Sterimol/B4: 10.5826  Sterimol/L: 18.1634 
 
 Surface and Volume Properties
  Accessible surface: 685.357  Positive charged surface: 407.066  Negative charged surface: 272.485  Volume: 388.375
  Hydrophobic surface: 617.566  Hydrophilic surface: 67.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.