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VITASM-ZINC04690638

 MMsINC code: MMs03957109
Type: Neutral
Formula: C12H19N
SMILES:   N(Cc1ccc(cc1)C)(CC)CC
InChI:   InChI=1/C12H19N/c1-4-13(5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.38467  SlogP: 3.10322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118547  Sterimol/B1: 2.11768  Sterimol/B2: 3.26123  Sterimol/B3: 3.75742
  Sterimol/B4: 6.54456  Sterimol/L: 12.5592 
 
 Surface and Volume Properties
  Accessible surface: 424.166  Positive charged surface: 296.49  Negative charged surface: 127.676  Volume: 209
  Hydrophobic surface: 374.593  Hydrophilic surface: 49.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03957110
VITASM-ZINC04690638