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CHEMDIV-ZINC04730104

 MMsINC code: MMs00945068
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(CC)c1ccccc1C1NC(CC(=N1)c1ccc(OC)cc1)c1ccccc1O
InChI:   InChI=1/C25H26N2O3/c1-3-30-24-11-7-5-9-20(24)25-26-21(17-12-14-18(29-2)15-13-17)16-22(27-25)19-8-4-6-10-23(19)28/h4-15,22,25,27-28H,3,16H2,1-2H3/t22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.06481  SlogP: 5.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113641  Sterimol/B1: 3.14632  Sterimol/B2: 3.58236  Sterimol/B3: 4.44051
  Sterimol/B4: 9.15361  Sterimol/L: 16.0598 
 
 Surface and Volume Properties
  Accessible surface: 660.425  Positive charged surface: 440.969  Negative charged surface: 219.456  Volume: 400.25
  Hydrophobic surface: 576.924  Hydrophilic surface: 83.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.