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PUBCHEM-ZINC03736402

 MMsINC code: MMs03063885
Type: Neutral
Formula: C19H20N2
SMILES:   [nH]1c2c(CCNC2c2cc(ccc2)C)c2cc(ccc12)C
InChI:   InChI=1/C19H20N2/c1-12-4-3-5-14(10-12)18-19-15(8-9-20-18)16-11-13(2)6-7-17(16)21-19/h3-7,10-11,18,20-21H,8-9H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.383 g/mol  logS: -4.46781  SlogP: 4.11531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927361  Sterimol/B1: 2.41513  Sterimol/B2: 2.90137  Sterimol/B3: 5.43682
  Sterimol/B4: 7.6614  Sterimol/L: 15.2487 
 
 Surface and Volume Properties
  Accessible surface: 542.91  Positive charged surface: 356.302  Negative charged surface: 180.559  Volume: 290.875
  Hydrophobic surface: 505.646  Hydrophilic surface: 37.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03063886
PUBCHEM-ZINC03736402