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PUBCHEM-ZINC05986551

 MMsINC code: MMs03478785
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C1N(CC(=O)NCc2ncccc2)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H22N4O2/c1-16-23(20-11-4-5-12-21(20)28-16)24-18-9-2-3-10-19(18)25(31)29(24)15-22(30)27-14-17-8-6-7-13-26-17/h2-13,24,28H,14-15H2,1H3,(H,27,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -4.75386  SlogP: 4.09482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188552  Sterimol/B1: 1.99833  Sterimol/B2: 3.29317  Sterimol/B3: 7.3905
  Sterimol/B4: 8.42418  Sterimol/L: 17.9664 
 
 Surface and Volume Properties
  Accessible surface: 666.493  Positive charged surface: 421.958  Negative charged surface: 243.685  Volume: 397.875
  Hydrophobic surface: 558.589  Hydrophilic surface: 107.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.