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AURORAFEINCHEMIE-ZINC06733594

 MMsINC code: MMs00480434
Type: Tautomer
Formula: C12H21N3+2
SMILES:   [NH2+]1CC[NH2+]CC1c1ccc(N(C)C)cc1
InChI:   InChI=1/C12H19N3/c1-15(2)11-5-3-10(4-6-11)12-9-13-7-8-14-12/h3-6,12-14H,7-9H2,1-2H3/p+2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -0.91979  SlogP: -0.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784584  Sterimol/B1: 2.91491  Sterimol/B2: 3.60301  Sterimol/B3: 3.77083
  Sterimol/B4: 4.60291  Sterimol/L: 14.4957 
 
 Surface and Volume Properties
  Accessible surface: 456.409  Positive charged surface: 404.295  Negative charged surface: 52.1142  Volume: 231.25
  Hydrophobic surface: 366.01  Hydrophilic surface: 90.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00480433
AURORAFEINCHEMIE-ZINC06733594