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IBS-ZINC02128359

 MMsINC code: MMs01791982
Type: Neutral
Formula: C23H21N3O3
SMILES:   O1c2cc(ccc2OC1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(CC)C
InChI:   InChI=1/C23H21N3O3/c1-3-13(2)24-23(27)18-11-16-15-6-4-5-7-17(15)25-22(16)21(26-18)14-8-9-19-20(10-14)29-12-28-19/h4-11,13,25H,3,12H2,1-2H3,(H,24,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.76884  SlogP: 4.6401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651124  Sterimol/B1: 2.10171  Sterimol/B2: 5.50111  Sterimol/B3: 5.86776
  Sterimol/B4: 9.03276  Sterimol/L: 16.3086 
 
 Surface and Volume Properties
  Accessible surface: 658.448  Positive charged surface: 394.332  Negative charged surface: 248.461  Volume: 367.5
  Hydrophobic surface: 502.969  Hydrophilic surface: 155.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.