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ENAMINE-ZINC04207086

 MMsINC code: MMs01534710
Type: Tautomer
Formula: C14H23N
SMILES:   NC(C(C)C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C14H23N/c1-10(2)9-12-5-7-13(8-6-12)14(15)11(3)4/h5-8,10-11,14H,9,15H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.345 g/mol  logS: -3.80013  SlogP: 3.63637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117312  Sterimol/B1: 3.40227  Sterimol/B2: 3.42959  Sterimol/B3: 3.80422
  Sterimol/B4: 4.05156  Sterimol/L: 13.7522 
 
 Surface and Volume Properties
  Accessible surface: 455.864  Positive charged surface: 324.247  Negative charged surface: 131.617  Volume: 239.25
  Hydrophobic surface: 337.356  Hydrophilic surface: 118.508
 
 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:


MMs01534709
ENAMINE-ZINC04207086