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PUBCHEM-ZINC04538050

 MMsINC code: MMs03131252
Type: Neutral
Formula: C15H30N2
SMILES:   NC1CCC(CC1C)CC1CC(C)C(N)CC1
InChI:   InChI=1/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3/t10-,11+,12-,13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -2.58342  SlogP: 2.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11348  Sterimol/B1: 2.05889  Sterimol/B2: 3.36995  Sterimol/B3: 4.26458
  Sterimol/B4: 5.89066  Sterimol/L: 13.6357 
 
 Surface and Volume Properties
  Accessible surface: 484.325  Positive charged surface: 399.815  Negative charged surface: 84.5103  Volume: 270.5
  Hydrophobic surface: 352.613  Hydrophilic surface: 131.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03131253
PUBCHEM-ZINC04538050