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PUBCHEM-ZINC03702602

 MMsINC code: MMs03049513
Type: Ionized
Formula: C24H25ClNO2+
SMILES:   Clc1ccc(cc1)COc1cc(ccc1)C1[NH2+]CCc2c1ccc(OCC)c2
InChI:   InChI=1/C24H24ClNO2/c1-2-27-22-10-11-23-18(14-22)12-13-26-24(23)19-4-3-5-21(15-19)28-16-17-6-8-20(25)9-7-17/h3-11,14-15,24,26H,2,12-13,16H2,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.922 g/mol  logS: -5.98292  SlogP: 4.88847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672532  Sterimol/B1: 2.56842  Sterimol/B2: 4.42058  Sterimol/B3: 5.34289
  Sterimol/B4: 9.02949  Sterimol/L: 21.1209 
 
 Surface and Volume Properties
  Accessible surface: 710.275  Positive charged surface: 449.236  Negative charged surface: 261.039  Volume: 392.75
  Hydrophobic surface: 637.078  Hydrophilic surface: 73.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03049512
PUBCHEM-ZINC03702602