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LOPAC-ZINC03870960

 MMsINC code: MMs02125916
Type: Neutral
Formula: C21H24ClNO
SMILES:   Clc1ccc(cc1)C(OC1CC2N(C(C1)CC2)C)c1ccccc1
InChI:   InChI=1/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3/t18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.882 g/mol  logS: -5.00592  SlogP: 5.1667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164128  Sterimol/B1: 3.40052  Sterimol/B2: 4.14986  Sterimol/B3: 4.73501
  Sterimol/B4: 7.51285  Sterimol/L: 15.3115 
 
 Surface and Volume Properties
  Accessible surface: 594.041  Positive charged surface: 369.188  Negative charged surface: 224.854  Volume: 340.375
  Hydrophobic surface: 591.49  Hydrophilic surface: 2.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02125917
LOPAC-ZINC03870960