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NCID-ZINC01640927

 MMsINC code: MMs02282978
Type: Neutral
Formula: C12H24N5+
SMILES:   [NH+](CCCCNc1nc(ncc1)N)(CC)CC
InChI:   InChI=1/C12H23N5/c1-3-17(4-2)10-6-5-8-14-11-7-9-15-12(13)16-11/h7,9H,3-6,8,10H2,1-2H3,(H3,13,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=-18.4244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.359 g/mol  logS: -1.64954  SlogP: 0.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473241  Sterimol/B1: 2.01417  Sterimol/B2: 2.6408  Sterimol/B3: 4.91165
  Sterimol/B4: 5.10895  Sterimol/L: 17.633 
 
 Surface and Volume Properties
  Accessible surface: 531.86  Positive charged surface: 433.931  Negative charged surface: 97.929  Volume: 261.125
  Hydrophobic surface: 323.584  Hydrophilic surface: 208.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02282979
NCID-ZINC01640927