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CHEMDIV-ZINC03038628

 MMsINC code: MMs00906511
Type: Neutral
Formula: C22H29ClN2O2
SMILES:   Clc1ccc(cc1)C1N(C2CCCC2)C(=O)CN(C1=O)C1CCC(CC1)C
InChI:   InChI=1/C22H29ClN2O2/c1-15-6-12-18(13-7-15)24-14-20(26)25(19-4-2-3-5-19)21(22(24)27)16-8-10-17(23)11-9-16/h8-11,15,18-19,21H,2-7,12-14H2,1H3/t15-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.939 g/mol  logS: -5.31701  SlogP: 4.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176409  Sterimol/B1: 2.2854  Sterimol/B2: 5.81244  Sterimol/B3: 5.9523
  Sterimol/B4: 6.5039  Sterimol/L: 13.7361 
 
 Surface and Volume Properties
  Accessible surface: 587.003  Positive charged surface: 370.271  Negative charged surface: 216.731  Volume: 371.25
  Hydrophobic surface: 509.145  Hydrophilic surface: 77.858
 
 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.