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IFLAB-ZINC02716604

 MMsINC code: MMs02001010
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(CC(=O)Nc1ccc(OC)cc1)c1c2c(ccc1)C(=O)N(CC2)Cc1cccnc1
InChI:   InChI=1/C24H23N3O4/c1-30-19-9-7-18(8-10-19)26-23(28)16-31-22-6-2-5-21-20(22)11-13-27(24(21)29)15-17-4-3-12-25-14-17/h2-10,12,14H,11,13,15-16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -4.21584  SlogP: 3.57257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329532  Sterimol/B1: 2.99474  Sterimol/B2: 3.80107  Sterimol/B3: 3.99863
  Sterimol/B4: 7.9861  Sterimol/L: 22.3863 
 
 Surface and Volume Properties
  Accessible surface: 714.582  Positive charged surface: 499.566  Negative charged surface: 215.016  Volume: 397.125
  Hydrophobic surface: 608.327  Hydrophilic surface: 106.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.