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APOLLO-ZINC01009010

 MMsINC code: MMs00048958
Type: Neutral
Formula: C12H19N
SMILES:   Nc1c(cc(cc1C)C(C)(C)C)C
InChI:   InChI=1/C12H19N/c1-8-6-10(12(3,4)5)7-9(2)11(8)13/h6-7H,13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -3.44628  SlogP: 3.18314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117004  Sterimol/B1: 2.24336  Sterimol/B2: 3.61941  Sterimol/B3: 3.62917
  Sterimol/B4: 7.26002  Sterimol/L: 10.7015 
 
 Surface and Volume Properties
  Accessible surface: 404.482  Positive charged surface: 275.668  Negative charged surface: 128.815  Volume: 205.125
  Hydrophobic surface: 311.57  Hydrophilic surface: 92.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.