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PUBCHEM-ZINC04098402

 MMsINC code: MMs03091008
Type: Neutral
Formula: C16H30N2
SMILES:   N1CCCCC1CC1CC(CC2NCCCC12)C
InChI:   InChI=1/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14+,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -2.3682  SlogP: 2.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110552  Sterimol/B1: 1.969  Sterimol/B2: 3.12017  Sterimol/B3: 3.58833
  Sterimol/B4: 8.12742  Sterimol/L: 13.7612 
 
 Surface and Volume Properties
  Accessible surface: 493.118  Positive charged surface: 413.842  Negative charged surface: 79.2757  Volume: 278.75
  Hydrophobic surface: 447.595  Hydrophilic surface: 45.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03091009
PUBCHEM-ZINC04098402