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VITASM-ZINC04499439

 MMsINC code: MMs03952363
Type: Neutral
Formula: C13H19N
SMILES:   N1C2CC(CCC2=CCC1CC=C)=C
InChI:   InChI=1/C13H19N/c1-3-4-12-8-7-11-6-5-10(2)9-13(11)14-12/h3,7,12-14H,1-2,4-6,8-9H2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -1.52257  SlogP: 2.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179106  Sterimol/B1: 2.70003  Sterimol/B2: 2.74047  Sterimol/B3: 4.4269
  Sterimol/B4: 5.85858  Sterimol/L: 12.1536 
 
 Surface and Volume Properties
  Accessible surface: 419.243  Positive charged surface: 284.421  Negative charged surface: 134.822  Volume: 214.625
  Hydrophobic surface: 305.633  Hydrophilic surface: 113.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03952364
VITASM-ZINC04499439