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CHEMDIV-ZINC06793942

 MMsINC code: MMs01024603
Type: Neutral
Formula: C23H25ClN2O2
SMILES:   Clc1ccc(cc1)Cn1c2c(cccc2)c(CNC2CCCCC2)c1C(O)=O
InChI:   InChI=1/C23H25ClN2O2/c24-17-12-10-16(11-13-17)15-26-21-9-5-4-8-19(21)20(22(26)23(27)28)14-25-18-6-2-1-3-7-18/h4-5,8-13,18,25H,1-3,6-7,14-15H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.918 g/mol  logS: -5.40494  SlogP: 5.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067064  Sterimol/B1: 2.45088  Sterimol/B2: 3.80961  Sterimol/B3: 4.65112
  Sterimol/B4: 8.99156  Sterimol/L: 18.3492 
 
 Surface and Volume Properties
  Accessible surface: 648.396  Positive charged surface: 381.61  Negative charged surface: 262.07  Volume: 385.125
  Hydrophobic surface: 556.265  Hydrophilic surface: 92.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.