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AURORAFEINCHEMIE-ZINC04624173

 MMsINC code: MMs00470002
Type: Neutral
Formula: C13H18N2O
SMILES:   O(C)c1cc2C3C(Nc2cc1)CCN(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/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.53865  SlogP: 1.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390691  Sterimol/B1: 2.42654  Sterimol/B2: 2.7042  Sterimol/B3: 3.12601
  Sterimol/B4: 6.34748  Sterimol/L: 13.849 
 
 Surface and Volume Properties
  Accessible surface: 441.057  Positive charged surface: 366.981  Negative charged surface: 74.0759  Volume: 226
  Hydrophobic surface: 399.332  Hydrophilic surface: 41.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00470003
AURORAFEINCHEMIE-ZINC04624173