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PUBCHEM-ZINC01437893

 MMsINC code: MMs02805653
Type: Neutral
Formula: C17H20N2
SMILES:   NC(=N)c1ccc(cc1)-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C17H20N2/c1-3-12(2)13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18)19/h4-12H,3H2,1-2H3,(H3,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.361 g/mol  logS: -6.28372  SlogP: 4.15117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328279  Sterimol/B1: 2.3778  Sterimol/B2: 3.75401  Sterimol/B3: 3.95728
  Sterimol/B4: 4.86819  Sterimol/L: 17.113 
 
 Surface and Volume Properties
  Accessible surface: 506.942  Positive charged surface: 297.294  Negative charged surface: 197.133  Volume: 270.875
  Hydrophobic surface: 351.891  Hydrophilic surface: 155.051
 
 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


MMs02805654
PUBCHEM-ZINC01437893