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PUBCHEM-ZINC02863025

 MMsINC code: MMs02945303
Type: Neutral
Formula: C25H21N3O3
SMILES:   O=C1N(CCC(=O)Nc2cc3c4c(n(c3cc2)CC)cccc4)C(=O)c2c1cccc2
InChI:   InChI=1/C25H21N3O3/c1-2-27-21-10-6-5-7-17(21)20-15-16(11-12-22(20)27)26-23(29)13-14-28-24(30)18-8-3-4-9-19(18)25(28)31/h3-12,15H,2,13-14H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.17088  SlogP: 4.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244019  Sterimol/B1: 2.63327  Sterimol/B2: 3.12188  Sterimol/B3: 4.93052
  Sterimol/B4: 7.86565  Sterimol/L: 21.0427 
 
 Surface and Volume Properties
  Accessible surface: 693.279  Positive charged surface: 395.535  Negative charged surface: 286.212  Volume: 392.75
  Hydrophobic surface: 553.347  Hydrophilic surface: 139.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.