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PUBCHEM-ZINC03735585

 MMsINC code: MMs03063609
Type: Neutral
Formula: C20H22N2O
SMILES:   O(C)c1ccccc1C1NCCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C20H22N2O/c1-12-10-13(2)18-16(11-12)14-8-9-21-19(20(14)22-18)15-6-4-5-7-17(15)23-3/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.20474  SlogP: 4.12391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130959  Sterimol/B1: 3.98376  Sterimol/B2: 4.69257  Sterimol/B3: 5.23541
  Sterimol/B4: 6.15454  Sterimol/L: 14.3565 
 
 Surface and Volume Properties
  Accessible surface: 561.569  Positive charged surface: 392.104  Negative charged surface: 163.557  Volume: 314.75
  Hydrophobic surface: 536.414  Hydrophilic surface: 25.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03063610
PUBCHEM-ZINC03735585