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APOLLO-ZINC02572552

 MMsINC code: MMs00054744
Type: Ionized
Formula: C13H27N3+2
SMILES:   [NH+](CCC[NH+]1CCNCC1)(CC=C)CC=C
InChI:   InChI=1/C13H25N3/c1-3-8-15(9-4-2)10-5-11-16-12-6-14-7-13-16/h3-4,14H,1-2,5-13H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.38 g/mol  logS: -0.44755  SlogP: -1.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102513  Sterimol/B1: 2.097  Sterimol/B2: 3.73702  Sterimol/B3: 3.98457
  Sterimol/B4: 8.35524  Sterimol/L: 14.286 
 
 Surface and Volume Properties
  Accessible surface: 520.417  Positive charged surface: 422.609  Negative charged surface: 97.808  Volume: 268.375
  Hydrophobic surface: 366.722  Hydrophilic surface: 153.695
 
 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:


MMs00054742
APOLLO-ZINC02572552