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CHEMBRIDGE-ZINC04156274

 MMsINC code: MMs00763836
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-/m0/s1

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Potential Energy
Epot(MMFF94)=76.9038 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: 0.0466013  Sterimol/B1: 2.14209  Sterimol/B2: 3.36021  Sterimol/B3: 3.55553
  Sterimol/B4: 6.63607  Sterimol/L: 17.3636 
 
 Surface and Volume Properties
  Accessible surface: 552.44  Positive charged surface: 463.701  Negative charged surface: 88.7388  Volume: 301.625
  Hydrophobic surface: 461.888  Hydrophilic surface: 90.552
 
 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


MMs00763837
CHEMBRIDGE-ZINC04156274


MMs00763838
CHEMBRIDGE-ZINC04156274