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CHEMDIV-ZINC06818908

 MMsINC code: MMs01042418
Type: Neutral
Formula: C23H25ClN2O2
SMILES:   Clc1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C23H25ClN2O2/c1-15-10-12-17(13-11-15)25-22(27)21-18-7-3-4-8-19(18)23(28)26(21)14-16-6-2-5-9-20(16)24/h2-9,15,17,21H,10-14H2,1H3,(H,25,27)/t15-,17+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.918 g/mol  logS: -6.20854  SlogP: 5.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145858  Sterimol/B1: 2.16568  Sterimol/B2: 3.2146  Sterimol/B3: 5.74868
  Sterimol/B4: 9.0283  Sterimol/L: 15.4368 
 
 Surface and Volume Properties
  Accessible surface: 623.208  Positive charged surface: 375.101  Negative charged surface: 248.108  Volume: 382.375
  Hydrophobic surface: 542.943  Hydrophilic surface: 80.265
 
 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.