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CHEMDIV-ZINC04958686

 MMsINC code: MMs00973536
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1c2CCCCc2nc2c1ccc(c2)C(=O)NC(CCc1occc1)C
InChI:   InChI=1/C22H23ClN2O2/c1-14(8-10-16-5-4-12-27-16)24-22(26)15-9-11-18-20(13-15)25-19-7-3-2-6-17(19)21(18)23/h4-5,9,11-14H,2-3,6-8,10H2,1H3,(H,24,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -6.05257  SlogP: 5.11101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401855  Sterimol/B1: 2.17148  Sterimol/B2: 2.46806  Sterimol/B3: 4.77279
  Sterimol/B4: 8.14325  Sterimol/L: 20.0066 
 
 Surface and Volume Properties
  Accessible surface: 667.871  Positive charged surface: 388.959  Negative charged surface: 272.419  Volume: 367.25
  Hydrophobic surface: 586.309  Hydrophilic surface: 81.562
 
 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.