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PUBCHEM-ZINC05441235

 MMsINC code: MMs03269848
Type: Neutral
Formula: C14H25N
SMILES:   N(CC(C)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H25N/c1-10(2)9-15-14-6-11-3-12(7-14)5-13(4-11)8-14/h10-13,15H,3-9H2,1-2H3/t11-,12+,13-,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.361 g/mol  logS: -2.91471  SlogP: 3.2008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176725  Sterimol/B1: 2.78044  Sterimol/B2: 3.83096  Sterimol/B3: 4.00514
  Sterimol/B4: 4.92105  Sterimol/L: 12.4548 
 
 Surface and Volume Properties
  Accessible surface: 433.072  Positive charged surface: 354.318  Negative charged surface: 78.7538  Volume: 233.5
  Hydrophobic surface: 381.96  Hydrophilic surface: 51.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03269849
PUBCHEM-ZINC05441235