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NCID-ZINC04429331

 MMsINC code: MMs02387367
Type: Neutral
Formula: C23H29ClN2O3
SMILES:   Clc1cc(Cc2ccccc2)c(OCCCN2CCN(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C23H29ClN2O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-6-16-29-22-10-9-21(24)18-20(22)17-19-7-4-3-5-8-19/h3-5,7-10,18H,2,6,11-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.949 g/mol  logS: -4.69159  SlogP: 4.47377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378789  Sterimol/B1: 2.85168  Sterimol/B2: 3.77835  Sterimol/B3: 4.36181
  Sterimol/B4: 7.89725  Sterimol/L: 20.2607 
 
 Surface and Volume Properties
  Accessible surface: 738.318  Positive charged surface: 496.284  Negative charged surface: 242.034  Volume: 411.75
  Hydrophobic surface: 678.642  Hydrophilic surface: 59.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02387368
NCID-ZINC04429331