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OTAVA-ZINC01750032

 MMsINC code: MMs02561274
Type: Neutral
Formula: C22H23N3O4
SMILES:   O=C1N(CCCCCC(=O)NNC(=O)c2ccccc2C)C(=O)c2c1cccc2
InChI:   InChI=1/C22H23N3O4/c1-15-9-4-5-10-16(15)20(27)24-23-19(26)13-3-2-8-14-25-21(28)17-11-6-7-12-18(17)22(25)29/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.12084  SlogP: 2.61262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020879  Sterimol/B1: 2.21654  Sterimol/B2: 3.88933  Sterimol/B3: 4.15102
  Sterimol/B4: 6.78065  Sterimol/L: 23.2052 
 
 Surface and Volume Properties
  Accessible surface: 704.013  Positive charged surface: 423.696  Negative charged surface: 280.317  Volume: 376
  Hydrophobic surface: 539.339  Hydrophilic surface: 164.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.