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PUBCHEM-ZINC03734708

 MMsINC code: MMs03063081
Type: Neutral
Formula: C15H29N
SMILES:   N1CCCCC1C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C15H29N/c1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14/h12-14,16H,4-11H2,1-3H3/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.404 g/mol  logS: -4.34688  SlogP: 3.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791763  Sterimol/B1: 2.44691  Sterimol/B2: 2.67639  Sterimol/B3: 3.9874
  Sterimol/B4: 4.88287  Sterimol/L: 14.3688 
 
 Surface and Volume Properties
  Accessible surface: 466.302  Positive charged surface: 368.881  Negative charged surface: 97.4212  Volume: 261
  Hydrophobic surface: 398.135  Hydrophilic surface: 68.167
 
 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


MMs03063082
PUBCHEM-ZINC03734708