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PUBCHEM-ZINC03748255

 MMsINC code: MMs03068765
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1C(CC)C)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C21H22N2O3/c1-3-14(2)17-11-16(18-12-19(21(24)25)23-22-18)9-10-20(17)26-13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.86283  SlogP: 5.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767668  Sterimol/B1: 2.27905  Sterimol/B2: 2.99047  Sterimol/B3: 6.08872
  Sterimol/B4: 7.2516  Sterimol/L: 19.7081 
 
 Surface and Volume Properties
  Accessible surface: 639.065  Positive charged surface: 383.838  Negative charged surface: 255.227  Volume: 347.125
  Hydrophobic surface: 428.842  Hydrophilic surface: 210.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068766
PUBCHEM-ZINC03748255