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CHEMBRIDGE-ZINC04156278

 MMsINC code: MMs00763843
Type: Neutral
Formula: C16H31N3
SMILES:   N1CCN(CC1)CCNCC1C(CC(=CC1C)C)C
InChI:   InChI=1/C16H31N3/c1-13-10-14(2)16(15(3)11-13)12-18-6-9-19-7-4-17-5-8-19/h10,14-18H,4-9,11-12H2,1-3H3/t14-,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=68.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.445 g/mol  logS: -1.54204  SlogP: 1.7196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822484  Sterimol/B1: 2.4009  Sterimol/B2: 2.45404  Sterimol/B3: 5.19118
  Sterimol/B4: 7.1635  Sterimol/L: 16.8513 
 
 Surface and Volume Properties
  Accessible surface: 556.427  Positive charged surface: 468.424  Negative charged surface: 88.0029  Volume: 300.75
  Hydrophobic surface: 466.949  Hydrophilic surface: 89.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00763845
CHEMBRIDGE-ZINC04156278


MMs00763844
CHEMBRIDGE-ZINC04156278