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PUBCHEM-ZINC03678764

 MMsINC code: MMs03040221
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C25H22N2O3/c1-29-25(28)22-15-20-19-9-5-6-10-21(19)26-24(20)23(27-22)16-11-13-18(14-12-16)30-17-7-3-2-4-8-17/h2-14,22-23,26-27H,15H2,1H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.71085  SlogP: 4.83237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108162  Sterimol/B1: 2.2542  Sterimol/B2: 2.94206  Sterimol/B3: 5.53294
  Sterimol/B4: 12.1217  Sterimol/L: 16.016 
 
 Surface and Volume Properties
  Accessible surface: 681.639  Positive charged surface: 413.441  Negative charged surface: 262.402  Volume: 384.75
  Hydrophobic surface: 610.371  Hydrophilic surface: 71.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03040222
PUBCHEM-ZINC03678764