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PUBCHEM-ZINC00272998

 MMsINC code: MMs02648784
Type: Neutral
Formula: C18H18N2
SMILES:   n12c(C(NCC1)c1ccccc1)c(c1c2cccc1)C
InChI:   InChI=1/C18H18N2/c1-13-15-9-5-6-10-16(15)20-12-11-19-17(18(13)20)14-7-3-2-4-8-14/h2-10,17,19H,11-12H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -3.53942  SlogP: 4.00422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140415  Sterimol/B1: 2.48793  Sterimol/B2: 2.72561  Sterimol/B3: 5.2862
  Sterimol/B4: 7.6657  Sterimol/L: 13.6306 
 
 Surface and Volume Properties
  Accessible surface: 481.306  Positive charged surface: 309.704  Negative charged surface: 165.95  Volume: 272.5
  Hydrophobic surface: 457.433  Hydrophilic surface: 23.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02648785
PUBCHEM-ZINC00272998