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PUBCHEM-ZINC03173967

 MMsINC code: MMs03005154
Type: Neutral
Formula: C21H20N2O3
SMILES:   OC(=O)C1N(C(=O)c2ccccc2)C(c2[nH]c3c(c2C1)cccc3)CC
InChI:   InChI=1/C21H20N2O3/c1-2-17-19-15(14-10-6-7-11-16(14)22-19)12-18(21(25)26)23(17)20(24)13-8-4-3-5-9-13/h3-11,17-18,22H,2,12H2,1H3,(H,25,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.34443  SlogP: 3.86617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834078  Sterimol/B1: 2.20654  Sterimol/B2: 3.11779  Sterimol/B3: 4.00608
  Sterimol/B4: 8.91177  Sterimol/L: 15.7768 
 
 Surface and Volume Properties
  Accessible surface: 546.969  Positive charged surface: 327.751  Negative charged surface: 213.266  Volume: 326
  Hydrophobic surface: 440.47  Hydrophilic surface: 106.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03005155
PUBCHEM-ZINC03173967