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PUBCHEM-ZINC03739186

 MMsINC code: MMs03065681
Type: Neutral
Formula: C14H21N
SMILES:   NC(C1CC1)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C14H21N/c1-10(2)9-11-3-5-12(6-4-11)14(15)13-7-8-13/h3-6,10,13-14H,7-9,15H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -3.69809  SlogP: 3.39037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775373  Sterimol/B1: 3.02271  Sterimol/B2: 3.1579  Sterimol/B3: 3.85768
  Sterimol/B4: 4.50643  Sterimol/L: 14.3889 
 
 Surface and Volume Properties
  Accessible surface: 455.198  Positive charged surface: 315.923  Negative charged surface: 139.275  Volume: 236.25
  Hydrophobic surface: 336.505  Hydrophilic surface: 118.693
 
 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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Ions/Tautomers related molecules: no related molecules available.