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APOLLO-ZINC02509713

 MMsINC code: MMs00052372
Type: Tautomer
Formula: C14H34N3+3
SMILES:   [NH2+]1CCC[NH+](CC1)CCC[NH+](CCC)CCC
InChI:   InChI=1/C14H31N3/c1-3-9-16(10-4-2)12-6-13-17-11-5-7-15-8-14-17/h15H,3-14H2,1-2H3/p+3

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Potential Energy
Epot(MMFF94)=77.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.447 g/mol  logS: -0.69043  SlogP: -2.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751164  Sterimol/B1: 2.25109  Sterimol/B2: 3.48769  Sterimol/B3: 4.11711
  Sterimol/B4: 7.85749  Sterimol/L: 16.3492 
 
 Surface and Volume Properties
  Accessible surface: 556.822  Positive charged surface: 496.497  Negative charged surface: 60.3244  Volume: 295.25
  Hydrophobic surface: 422.897  Hydrophilic surface: 133.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00052371
APOLLO-ZINC02509713