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CHEMDIV-ZINC03038632

 MMsINC code: MMs00906513
Type: Neutral
Formula: C23H31ClN2O2
SMILES:   Clc1ccc(cc1)C1N(C2CCCCC2)C(=O)CN(C1=O)C1CCC(CC1)C
InChI:   InChI=1/C23H31ClN2O2/c1-16-7-13-19(14-8-16)25-15-21(27)26(20-5-3-2-4-6-20)22(23(25)28)17-9-11-18(24)12-10-17/h9-12,16,19-20,22H,2-8,13-15H2,1H3/t16-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.966 g/mol  logS: -5.83223  SlogP: 5.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198891  Sterimol/B1: 1.9864  Sterimol/B2: 4.04301  Sterimol/B3: 6.89945
  Sterimol/B4: 8.35636  Sterimol/L: 14.4658 
 
 Surface and Volume Properties
  Accessible surface: 628.091  Positive charged surface: 409.875  Negative charged surface: 218.216  Volume: 387.75
  Hydrophobic surface: 561.674  Hydrophilic surface: 66.417
 
 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.