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CHEMBRIDGE-ZINC04989381

 MMsINC code: MMs00821562
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C)c1cc(cc(OC)c1)CNC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H28N2O2/c1-24-20-12-18(13-21(14-20)25-2)15-22-19-8-10-23(11-9-19)16-17-6-4-3-5-7-17/h3-7,12-14,19,22H,8-11,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.44431  SlogP: 3.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434264  Sterimol/B1: 2.5594  Sterimol/B2: 3.34357  Sterimol/B3: 3.91209
  Sterimol/B4: 7.44813  Sterimol/L: 18.7375 
 
 Surface and Volume Properties
  Accessible surface: 655.274  Positive charged surface: 499.92  Negative charged surface: 155.353  Volume: 358.25
  Hydrophobic surface: 610.157  Hydrophilic surface: 45.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00821563
CHEMBRIDGE-ZINC04989381