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IBS-ZINC02213957

 MMsINC code: MMs01804921
Type: Neutral
Formula: C21H28ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(C(C)C)c1ccc(OC)cc1)C
InChI:   InChI=1/C21H28ClNO/c1-15(2)21(18-7-11-20(24-4)12-8-18)13-14-23-16(3)17-5-9-19(22)10-6-17/h5-12,15-16,21,23H,13-14H2,1-4H3/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.914 g/mol  logS: -5.81406  SlogP: 5.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999584  Sterimol/B1: 3.47374  Sterimol/B2: 3.84028  Sterimol/B3: 4.18263
  Sterimol/B4: 9.0785  Sterimol/L: 17.3379 
 
 Surface and Volume Properties
  Accessible surface: 644.037  Positive charged surface: 405.767  Negative charged surface: 238.27  Volume: 363.625
  Hydrophobic surface: 568.438  Hydrophilic surface: 75.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01804922
IBS-ZINC02213957