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NCID-ZINC01746435

 MMsINC code: MMs02360846
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(CCCCOc1ccccc1)c1cc(C)c(NC=2NC(=O)NC(=O)C=2)cc1
InChI:   InChI=1/C21H23N3O4/c1-15-13-17(28-12-6-5-11-27-16-7-3-2-4-8-16)9-10-18(15)22-19-14-20(25)24-21(26)23-19/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H3,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.81772  SlogP: 3.32572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157704  Sterimol/B1: 2.35938  Sterimol/B2: 3.60998  Sterimol/B3: 3.69085
  Sterimol/B4: 8.73941  Sterimol/L: 21.8781 
 
 Surface and Volume Properties
  Accessible surface: 686.195  Positive charged surface: 425.027  Negative charged surface: 261.168  Volume: 364.75
  Hydrophobic surface: 509.162  Hydrophilic surface: 177.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.