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ASINEX-ZINC03705325

 MMsINC code: MMs00290041
Type: Tautomer
Formula: C10H15N
SMILES:   NC(C)c1cc(C)c(cc1)C
InChI:   InChI=1/C10H15N/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6,9H,11H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2405 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: 0.0878132  Sterimol/B1: 2.99353  Sterimol/B2: 3.10502  Sterimol/B3: 3.37137
  Sterimol/B4: 5.19492  Sterimol/L: 10.78 
 
 Surface and Volume Properties
  Accessible surface: 369.805  Positive charged surface: 237.291  Negative charged surface: 132.514  Volume: 172.375
  Hydrophobic surface: 293.184  Hydrophilic surface: 76.621
 
 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:


MMs00290040
ASINEX-ZINC03705325