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ACROSORGANICS-ZINC02556740

 MMsINC code: MMs00014226
Type: Ionized
Formula: C10H23N3O+2
SMILES:   O1CC[NH+](CC1)CCN1CC[NH2+]CC1
InChI:   InChI=1/C10H21N3O/c1-3-12(4-2-11-1)5-6-13-7-9-14-10-8-13/h11H,1-10H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.314 g/mol  logS: 0.4552  SlogP: -3.2195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557404  Sterimol/B1: 2.62328  Sterimol/B2: 2.736  Sterimol/B3: 3.18526
  Sterimol/B4: 4.85549  Sterimol/L: 13.548 
 
 Surface and Volume Properties
  Accessible surface: 437.444  Positive charged surface: 420.636  Negative charged surface: 16.8078  Volume: 219.625
  Hydrophobic surface: 342.579  Hydrophilic surface: 94.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00014225
ACROSORGANICS-ZINC02556740