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PUBCHEM-ZINC03645474

 MMsINC code: MMs03032660
Type: Neutral
Formula: C17H20N2
SMILES:   N(CCN1c2c(Cc3c1cccc3)cccc2)(C)C
InChI:   InChI=1/C17H20N2/c1-18(2)11-12-19-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)19/h3-10H,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.361 g/mol  logS: -3.19147  SlogP: 3.29047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130668  Sterimol/B1: 2.23998  Sterimol/B2: 4.38079  Sterimol/B3: 4.5964
  Sterimol/B4: 7.62198  Sterimol/L: 12.3006 
 
 Surface and Volume Properties
  Accessible surface: 487.661  Positive charged surface: 353.122  Negative charged surface: 134.539  Volume: 271.125
  Hydrophobic surface: 479.165  Hydrophilic surface: 8.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03032661
PUBCHEM-ZINC03645474