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ASINEX-ZINC04968968

 MMsINC code: MMs00418008
Type: Ionized
Formula: C12H25N3O+2
SMILES:   O=C(N)C[NH+]1CCC([NH+]2CCCCC2)CC1
InChI:   InChI=1/C12H23N3O/c13-12(16)10-14-8-4-11(5-9-14)15-6-2-1-3-7-15/h11H,1-10H2,(H2,13,16)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.352 g/mol  logS: -0.92263  SlogP: -2.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108351  Sterimol/B1: 2.6224  Sterimol/B2: 3.52357  Sterimol/B3: 4.12933
  Sterimol/B4: 4.59463  Sterimol/L: 14.9774 
 
 Surface and Volume Properties
  Accessible surface: 467.477  Positive charged surface: 398.601  Negative charged surface: 68.8753  Volume: 246.875
  Hydrophobic surface: 324.559  Hydrophilic surface: 142.918
 
 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:


MMs00418007
ASINEX-ZINC04968968