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CHEMDIV-ZINC06803720

 MMsINC code: MMs01030875
Type: Neutral
Formula: C23H27ClN2O3
SMILES:   Clc1ccccc1Cn1c2c(cccc2)c(CNCCCOC(C)C)c1C(O)=O
InChI:   InChI=1/C23H27ClN2O3/c1-16(2)29-13-7-12-25-14-19-18-9-4-6-11-21(18)26(22(19)23(27)28)15-17-8-3-5-10-20(17)24/h3-6,8-11,16,25H,7,12-15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.933 g/mol  logS: -4.93263  SlogP: 5.4787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412612  Sterimol/B1: 2.9822  Sterimol/B2: 4.28336  Sterimol/B3: 5.55801
  Sterimol/B4: 5.96208  Sterimol/L: 20.6101 
 
 Surface and Volume Properties
  Accessible surface: 716.495  Positive charged surface: 442.433  Negative charged surface: 267.85  Volume: 403.875
  Hydrophobic surface: 573.731  Hydrophilic surface: 142.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.