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CHEMDIV-ZINC06872841

 MMsINC code: MMs01050204
Type: Neutral
Formula: C22H25ClN2O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C22H25ClN2O2/c1-15(2)13-20(25-14-17-5-3-4-6-19(17)22(25)27)21(26)24-12-11-16-7-9-18(23)10-8-16/h3-10,15,20H,11-14H2,1-2H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.907 g/mol  logS: -5.84307  SlogP: 4.33577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875872  Sterimol/B1: 2.12462  Sterimol/B2: 2.57693  Sterimol/B3: 5.04646
  Sterimol/B4: 9.10089  Sterimol/L: 19.3715 
 
 Surface and Volume Properties
  Accessible surface: 684.105  Positive charged surface: 388.421  Negative charged surface: 295.683  Volume: 376.5
  Hydrophobic surface: 586.514  Hydrophilic surface: 97.591
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.