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IBS-ZINC02160939

 MMsINC code: MMs01797641
Type: Neutral
Formula: C25H23N3O3
SMILES:   O1c2cc(ccc2OC1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H23N3O3/c29-25(26-16-6-2-1-3-7-16)20-13-18-17-8-4-5-9-19(17)27-24(18)23(28-20)15-10-11-21-22(12-15)31-14-30-21/h4-5,8-13,16,27H,1-3,6-7,14H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.38379  SlogP: 5.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391927  Sterimol/B1: 2.53947  Sterimol/B2: 2.97834  Sterimol/B3: 3.75646
  Sterimol/B4: 13.3044  Sterimol/L: 17.727 
 
 Surface and Volume Properties
  Accessible surface: 693.438  Positive charged surface: 435.904  Negative charged surface: 242.332  Volume: 393
  Hydrophobic surface: 577.232  Hydrophilic surface: 116.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.