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PUBCHEM-ZINC05159124

 MMsINC code: MMs03215067
Type: Neutral
Formula: C16H20N2
SMILES:   [nH]1c2c3c(ccc2)C(C=C(C)C)C(NC)Cc3c1
InChI:   InChI=1/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -3.00566  SlogP: 3.36177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137123  Sterimol/B1: 2.04401  Sterimol/B2: 4.2054  Sterimol/B3: 4.83777
  Sterimol/B4: 6.89493  Sterimol/L: 12.7071 
 
 Surface and Volume Properties
  Accessible surface: 478.417  Positive charged surface: 343.331  Negative charged surface: 131.719  Volume: 259.375
  Hydrophobic surface: 409.601  Hydrophilic surface: 68.816
 
 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


MMs03215068
PUBCHEM-ZINC05159124