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AURORAFEINCHEMIE-ZINC04624173

 MMsINC code: MMs00470003
Type: Ionized
Formula: C13H19N2O+
SMILES:   O(C)c1cc2C3C(Nc2cc1)CC[NH+](C3)C
InChI:   InChI=1/C13H18N2O/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13/h3-4,7,11,13-14H,5-6,8H2,1-2H3/p+1/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -1.51426  SlogP: 0.4913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404951  Sterimol/B1: 2.43466  Sterimol/B2: 2.66411  Sterimol/B3: 3.15777
  Sterimol/B4: 6.39483  Sterimol/L: 13.8783 
 
 Surface and Volume Properties
  Accessible surface: 445.092  Positive charged surface: 381.409  Negative charged surface: 63.6834  Volume: 230.625
  Hydrophobic surface: 366.317  Hydrophilic surface: 78.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00470002
AURORAFEINCHEMIE-ZINC04624173