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APOLLO-ZINC02379474

 MMsINC code: MMs00051518
Type: Ionized
Formula: C12H27N3+2
SMILES:   [NH+]1(CCCCC1)CCC[NH+]1CCNCC1
InChI:   InChI=1/C12H25N3/c1-2-7-14(8-3-1)9-4-10-15-11-5-13-6-12-15/h13H,1-12H2/p+2

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Potential Energy
Epot(MMFF94)=57.3689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.369 g/mol  logS: -0.20924  SlogP: -2.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814225  Sterimol/B1: 3.0816  Sterimol/B2: 3.1815  Sterimol/B3: 3.59061
  Sterimol/B4: 3.91138  Sterimol/L: 14.8696 
 
 Surface and Volume Properties
  Accessible surface: 482.926  Positive charged surface: 448.042  Negative charged surface: 34.8841  Volume: 245.75
  Hydrophobic surface: 407.708  Hydrophilic surface: 75.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00051516
APOLLO-ZINC02379474