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AURORAFEINCHEMIE-ZINC06733584

 MMsINC code: MMs00480410
Type: Ionized
Formula: C11H20N3+
SMILES:   [NH3+]CCCCCC(N)c1ncccc1
InChI:   InChI=1/C11H19N3/c12-8-4-1-2-6-10(13)11-7-3-5-9-14-11/h3,5,7,9-10H,1-2,4,6,8,12-13H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.302 g/mol  logS: -0.41863  SlogP: 0.9792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641341  Sterimol/B1: 2.43061  Sterimol/B2: 2.4369  Sterimol/B3: 4.81713
  Sterimol/B4: 4.96288  Sterimol/L: 15.6909 
 
 Surface and Volume Properties
  Accessible surface: 466.854  Positive charged surface: 380.728  Negative charged surface: 86.1256  Volume: 221.625
  Hydrophobic surface: 320.933  Hydrophilic surface: 145.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00480408
AURORAFEINCHEMIE-ZINC06733584