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CHEMBRIDGE-ZINC01820907

 MMsINC code: MMs00698752
Type: Neutral
Formula: C20H22N2O
SMILES:   OCCNC1CCCc2c1[nH]c1c2cc(cc1)-c1ccccc1
InChI:   InChI=1/C20H22N2O/c23-12-11-21-19-8-4-7-16-17-13-15(14-5-2-1-3-6-14)9-10-18(17)22-20(16)19/h1-3,5-6,9-10,13,19,21-23H,4,7-8,11-12H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.37945  SlogP: 3.88967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022783  Sterimol/B1: 2.80795  Sterimol/B2: 3.40873  Sterimol/B3: 4.93782
  Sterimol/B4: 5.15765  Sterimol/L: 18.2556 
 
 Surface and Volume Properties
  Accessible surface: 585.028  Positive charged surface: 378.607  Negative charged surface: 189.507  Volume: 317.125
  Hydrophobic surface: 499.246  Hydrophilic surface: 85.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00698753
CHEMBRIDGE-ZINC01820907