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PUBCHEM-ZINC03729495

 MMsINC code: MMs03060406
Type: Neutral
Formula: C24H25ClN2O
SMILES:   Clc1ccc(cc1)C(N1CCNCC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C24H25ClN2O/c25-22-11-9-20(10-12-22)24(27-15-13-26-14-16-27)21-7-4-8-23(17-21)28-18-19-5-2-1-3-6-19/h1-12,17,24,26H,13-16,18H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.93 g/mol  logS: -5.49258  SlogP: 5.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928761  Sterimol/B1: 2.47147  Sterimol/B2: 5.7644  Sterimol/B3: 6.21433
  Sterimol/B4: 7.63771  Sterimol/L: 17.6691 
 
 Surface and Volume Properties
  Accessible surface: 690.055  Positive charged surface: 419.929  Negative charged surface: 270.125  Volume: 392.125
  Hydrophobic surface: 649.693  Hydrophilic surface: 40.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03060407
PUBCHEM-ZINC03729495