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APOLLO-ZINC02572554

 MMsINC code: MMs00054750
Type: Ionized
Formula: C13H31N3+2
SMILES:   [NH+](CCC[NH+]1CCNCC1)(CCC)CCC
InChI:   InChI=1/C13H29N3/c1-3-8-15(9-4-2)10-5-11-16-12-6-14-7-13-16/h14H,3-13H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.412 g/mol  logS: -0.51305  SlogP: -1.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969927  Sterimol/B1: 2.341  Sterimol/B2: 3.80827  Sterimol/B3: 3.87654
  Sterimol/B4: 8.69633  Sterimol/L: 14.51 
 
 Surface and Volume Properties
  Accessible surface: 540.154  Positive charged surface: 476.265  Negative charged surface: 63.8895  Volume: 277.5
  Hydrophobic surface: 433.885  Hydrophilic surface: 106.269
 
 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:


MMs00054748
APOLLO-ZINC02572554