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AURORAFEINCHEMIE-ZINC06744968

 MMsINC code: MMs00480962
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8084 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: 0.0760472  Sterimol/B1: 2.4219  Sterimol/B2: 2.42755  Sterimol/B3: 4.78313
  Sterimol/B4: 6.51762  Sterimol/L: 16.3654 
 
 Surface and Volume Properties
  Accessible surface: 531.849  Positive charged surface: 376.417  Negative charged surface: 155.432  Volume: 279.125
  Hydrophobic surface: 392.752  Hydrophilic surface: 139.097
 
 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


MMs00480963
AURORAFEINCHEMIE-ZINC06744968