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PUBCHEM-ZINC03678465

 MMsINC code: MMs03039964
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(Cc1ccccc1)c1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C26H24N2O3/c1-30-26(29)22-15-20-18-11-5-7-13-21(18)27-25(20)24(28-22)19-12-6-8-14-23(19)31-16-17-9-3-2-4-10-17/h2-14,22,24,27-28H,15-16H2,1H3/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.74642  SlogP: 4.88547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203924  Sterimol/B1: 2.16054  Sterimol/B2: 5.02022  Sterimol/B3: 5.90777
  Sterimol/B4: 10.8949  Sterimol/L: 17.3166 
 
 Surface and Volume Properties
  Accessible surface: 711.773  Positive charged surface: 453.245  Negative charged surface: 254.345  Volume: 404.625
  Hydrophobic surface: 633.628  Hydrophilic surface: 78.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03039965
PUBCHEM-ZINC03678465