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PUBCHEM-ZINC03635284

 MMsINC code: MMs03029399
Type: Neutral
Formula: C18H18N2
SMILES:   [nH]1c2c(CC(NC2c2ccccc2)C)c2c1cccc2
InChI:   InChI=1/C18H18N2/c1-12-11-15-14-9-5-6-10-16(14)20-18(15)17(19-12)13-7-3-2-4-8-13/h2-10,12,17,19-20H,11H2,1H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -3.84718  SlogP: 3.88697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169828  Sterimol/B1: 2.15746  Sterimol/B2: 2.3819  Sterimol/B3: 5.3191
  Sterimol/B4: 8.1066  Sterimol/L: 13.5542 
 
 Surface and Volume Properties
  Accessible surface: 495.808  Positive charged surface: 303.863  Negative charged surface: 186.289  Volume: 270.75
  Hydrophobic surface: 448.514  Hydrophilic surface: 47.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03029400
PUBCHEM-ZINC03635284