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PUBCHEM-ZINC03736655

 MMsINC code: MMs03064079
Type: Neutral
Formula: C20H22N2O
SMILES:   O(C)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C20H22N2O/c1-12-10-16(18(23-3)11-13(12)2)19-20-15(8-9-21-19)14-6-4-5-7-17(14)22-20/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.51819  SlogP: 4.12391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216124  Sterimol/B1: 2.47137  Sterimol/B2: 3.36987  Sterimol/B3: 6.4015
  Sterimol/B4: 6.7209  Sterimol/L: 14.5115 
 
 Surface and Volume Properties
  Accessible surface: 561.917  Positive charged surface: 382.336  Negative charged surface: 174.013  Volume: 315.125
  Hydrophobic surface: 537.657  Hydrophilic surface: 24.26
 
 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


MMs03064080
PUBCHEM-ZINC03736655