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ASINEX-ZINC01321341

 MMsINC code: MMs00234508
Type: Tautomer
Formula: C14H19N
SMILES:   N1CC2(CCCC2)c2c(cccc2)C1C
InChI:   InChI=1/C14H19N/c1-11-12-6-2-3-7-13(12)14(10-15-11)8-4-5-9-14/h2-3,6-7,11,15H,4-5,8-10H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -2.9684  SlogP: 3.2581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16328  Sterimol/B1: 2.53636  Sterimol/B2: 2.88267  Sterimol/B3: 3.85946
  Sterimol/B4: 7.10417  Sterimol/L: 11.0486 
 
 Surface and Volume Properties
  Accessible surface: 406.307  Positive charged surface: 280.93  Negative charged surface: 125.377  Volume: 219.375
  Hydrophobic surface: 371.323  Hydrophilic surface: 34.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00234507
ASINEX-ZINC01321341