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IBS-ZINC00188073

 MMsINC code: MMs01731771
Type: Neutral
Formula: C18H18N2O
SMILES:   O(C)c1cc(ccc1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C18H18N2O/c1-21-13-6-4-5-12(11-13)17-18-15(9-10-19-17)14-7-2-3-8-16(14)20-18/h2-8,11,17,19-20H,9-10H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -3.57035  SlogP: 3.50707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902107  Sterimol/B1: 3.03903  Sterimol/B2: 4.1154  Sterimol/B3: 4.7631
  Sterimol/B4: 6.9836  Sterimol/L: 15.0803 
 
 Surface and Volume Properties
  Accessible surface: 517.05  Positive charged surface: 348.872  Negative charged surface: 162.157  Volume: 280.5
  Hydrophobic surface: 475.768  Hydrophilic surface: 41.282
 
 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


MMs01731772
IBS-ZINC00188073