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IBS-ZINC02119743

 MMsINC code: MMs01789884
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1CCCC1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1cc(OC)ccc1
InChI:   InChI=1/C24H23N3O3/c1-29-16-7-4-6-15(12-16)22-23-19(18-9-2-3-10-20(18)26-23)13-21(27-22)24(28)25-14-17-8-5-11-30-17/h2-4,6-7,9-10,12-13,17,26H,5,8,11,14H2,1H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.70295  SlogP: 4.3005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262547  Sterimol/B1: 1.969  Sterimol/B2: 2.59674  Sterimol/B3: 3.76938
  Sterimol/B4: 11.9615  Sterimol/L: 18.5772 
 
 Surface and Volume Properties
  Accessible surface: 697.847  Positive charged surface: 458.711  Negative charged surface: 223.885  Volume: 388.25
  Hydrophobic surface: 611.278  Hydrophilic surface: 86.569
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.