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PUBCHEM-ZINC03678457

 MMsINC code: MMs03039948
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C26H24N2O3/c1-30-26(29)23-15-21-20-12-5-6-13-22(20)27-25(21)24(28-23)18-10-7-11-19(14-18)31-16-17-8-3-2-4-9-17/h2-14,23-24,27-28H,15-16H2,1H3/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.568 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: 0.0598997  Sterimol/B1: 2.11888  Sterimol/B2: 3.06785  Sterimol/B3: 4.53972
  Sterimol/B4: 10.1818  Sterimol/L: 19.6473 
 
 Surface and Volume Properties
  Accessible surface: 713.022  Positive charged surface: 443.868  Negative charged surface: 264.4  Volume: 403.125
  Hydrophobic surface: 631.104  Hydrophilic surface: 81.918
 
 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


MMs03039949
PUBCHEM-ZINC03678457