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CHEMBRIDGE-ZINC01019237

 MMsINC code: MMs00652198
Type: Neutral
Formula: C23H25ClN2O
SMILES:   Clc1ccc(cc1)C1Nc2c(cc(cc2)C(=O)N(CC)CC)C2C1CC=C2
InChI:   InChI=1/C23H25ClN2O/c1-3-26(4-2)23(27)16-10-13-21-20(14-16)18-6-5-7-19(18)22(25-21)15-8-11-17(24)12-9-15/h5-6,8-14,18-19,22,25H,3-4,7H2,1-2H3/t18-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.919 g/mol  logS: -5.04943  SlogP: 5.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16481  Sterimol/B1: 4.68157  Sterimol/B2: 4.82738  Sterimol/B3: 5.23735
  Sterimol/B4: 7.31535  Sterimol/L: 16.6267 
 
 Surface and Volume Properties
  Accessible surface: 622.289  Positive charged surface: 364.396  Negative charged surface: 257.893  Volume: 374.875
  Hydrophobic surface: 508.544  Hydrophilic surface: 113.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.