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PUBCHEM-ZINC03733980

 MMsINC code: MMs03062715
Type: Neutral
Formula: C15H29N
SMILES:   N1CCC(C)C1C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C15H29N/c1-11-9-10-16-14(11)12-5-7-13(8-6-12)15(2,3)4/h11-14,16H,5-10H2,1-4H3/t11-,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.404 g/mol  logS: -4.34688  SlogP: 3.8369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948884  Sterimol/B1: 2.20874  Sterimol/B2: 2.81232  Sterimol/B3: 4.02663
  Sterimol/B4: 5.80644  Sterimol/L: 13.5751 
 
 Surface and Volume Properties
  Accessible surface: 467.304  Positive charged surface: 368.095  Negative charged surface: 99.209  Volume: 261.25
  Hydrophobic surface: 379.133  Hydrophilic surface: 88.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062716
PUBCHEM-ZINC03733980