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PUBCHEM-ZINC03679037

 MMsINC code: MMs03040368
Type: Neutral
Formula: C24H20N2O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H20N2O2/c27-24(28)21-14-19-18-8-4-5-9-20(18)25-23(19)22(26-21)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13,21-22,25-26H,14H2,(H,27,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.436 g/mol  logS: -5.94219  SlogP: 4.61867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101104  Sterimol/B1: 3.59195  Sterimol/B2: 4.20005  Sterimol/B3: 5.53145
  Sterimol/B4: 5.72004  Sterimol/L: 16.9986 
 
 Surface and Volume Properties
  Accessible surface: 624.72  Positive charged surface: 348.348  Negative charged surface: 260.897  Volume: 358.25
  Hydrophobic surface: 509.27  Hydrophilic surface: 115.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.