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PUBCHEM-ZINC03739187

 MMsINC code: MMs03065682
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8057 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: 0.0856044  Sterimol/B1: 2.66176  Sterimol/B2: 3.72049  Sterimol/B3: 4.07791
  Sterimol/B4: 4.12206  Sterimol/L: 13.9283 
 
 Surface and Volume Properties
  Accessible surface: 455.26  Positive charged surface: 310.985  Negative charged surface: 144.274  Volume: 237.125
  Hydrophobic surface: 332.622  Hydrophilic surface: 122.638
 
 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


MMs03065683
PUBCHEM-ZINC03739187