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ANALYTICONDISCOVERY-ZINC03841270

 MMsINC code: MMs00028066
Type: Neutral
Formula: C25H23N3O4
SMILES:   O=C1N(c2c3c(ccc2)cccc3)C(=O)N2C1CC(NC(=O)C(O)c1ccccc1)CC2
InChI:   InChI=1/C25H23N3O4/c29-22(17-8-2-1-3-9-17)23(30)26-18-13-14-27-21(15-18)24(31)28(25(27)32)20-12-6-10-16-7-4-5-11-19(16)20/h1-12,18,21-22,29H,13-15H2,(H,26,30)/t18-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.476 g/mol  logS: -5.92055  SlogP: 3.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827465  Sterimol/B1: 2.37551  Sterimol/B2: 2.5215  Sterimol/B3: 4.9531
  Sterimol/B4: 8.42013  Sterimol/L: 17.3327 
 
 Surface and Volume Properties
  Accessible surface: 684.76  Positive charged surface: 373.352  Negative charged surface: 302.861  Volume: 402
  Hydrophobic surface: 555.612  Hydrophilic surface: 129.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.