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AURORAFEINCHEMIE-ZINC06744979

 MMsINC code: MMs00480966
Type: Neutral
Formula: C15H22N2O3
SMILES:   Oc1ccc(cc1)C1NCCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C15H22N2O3/c1-15(2,3)20-14(19)17-9-8-16-13(10-17)11-4-6-12(18)7-5-11/h4-7,13,16,18H,8-10H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -2.0373  SlogP: 2.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743814  Sterimol/B1: 2.32286  Sterimol/B2: 2.73992  Sterimol/B3: 4.88923
  Sterimol/B4: 6.27632  Sterimol/L: 16.5522 
 
 Surface and Volume Properties
  Accessible surface: 532.165  Positive charged surface: 386.267  Negative charged surface: 145.898  Volume: 279.375
  Hydrophobic surface: 389.798  Hydrophilic surface: 142.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00480967
AURORAFEINCHEMIE-ZINC06744979