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PUBCHEM-ZINC03679237

 MMsINC code: MMs03040476
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C)c1cc(CC)c(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C21H22N2O3/c1-3-12-10-13(26-2)8-9-14(12)19-20-16(11-18(23-19)21(24)25)15-6-4-5-7-17(15)22-20/h4-10,18-19,22-23H,3,11H2,1-2H3,(H,24,25)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.55533  SlogP: 3.52264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137433  Sterimol/B1: 2.03024  Sterimol/B2: 2.68718  Sterimol/B3: 5.91379
  Sterimol/B4: 8.01507  Sterimol/L: 14.6695 
 
 Surface and Volume Properties
  Accessible surface: 589.657  Positive charged surface: 393.948  Negative charged surface: 189.998  Volume: 338.5
  Hydrophobic surface: 458.462  Hydrophilic surface: 131.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.