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APOLLO-ZINC02572557

 MMsINC code: MMs00054756
Type: Ionized
Formula: C10H23N3+2
SMILES:   [NH+]1(CCNCC1)C1CC[NH+](CC1)C
InChI:   InChI=1/C10H21N3/c1-12-6-2-10(3-7-12)13-8-4-11-5-9-13/h10-11H,2-9H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.315 g/mol  logS: 0.1943  SlogP: -2.8484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132962  Sterimol/B1: 3.00131  Sterimol/B2: 3.28031  Sterimol/B3: 3.47259
  Sterimol/B4: 3.47989  Sterimol/L: 12.5589 
 
 Surface and Volume Properties
  Accessible surface: 409.545  Positive charged surface: 391.162  Negative charged surface: 18.3833  Volume: 209.125
  Hydrophobic surface: 317.703  Hydrophilic surface: 91.842
 
 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:


MMs00054754
APOLLO-ZINC02572557