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ASINEX-ZINC02577187

 MMsINC code: MMs00275297
Type: Tautomer
Formula: C10H15N
SMILES:   NC(C)c1cc(ccc1C)C
InChI:   InChI=1/C10H15N/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6,9H,11H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.32485  SlogP: 2.41864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109456  Sterimol/B1: 3.00932  Sterimol/B2: 3.00968  Sterimol/B3: 3.11867
  Sterimol/B4: 5.64915  Sterimol/L: 10.3026 
 
 Surface and Volume Properties
  Accessible surface: 365.436  Positive charged surface: 230.32  Negative charged surface: 135.116  Volume: 171.625
  Hydrophobic surface: 290.57  Hydrophilic surface: 74.866
 
 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:


MMs00275296
ASINEX-ZINC02577187