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IBS-ZINC05302675

 MMsINC code: MMs01937259
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C24H25N3O3/c1-16(28)19-5-4-6-20(13-19)26-23(29)18-11-9-17(10-12-18)14-27-15-25-22-8-3-2-7-21(22)24(27)30/h2-8,13,15,17-18H,9-12,14H2,1H3,(H,26,29)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.07917  SlogP: 4.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106645  Sterimol/B1: 2.15112  Sterimol/B2: 2.79745  Sterimol/B3: 5.49039
  Sterimol/B4: 8.81716  Sterimol/L: 18.2329 
 
 Surface and Volume Properties
  Accessible surface: 670.246  Positive charged surface: 417.347  Negative charged surface: 252.899  Volume: 390.375
  Hydrophobic surface: 544.326  Hydrophilic surface: 125.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.