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ANALYTICONDISCOVERY-ZINC04236039

 MMsINC code: MMs00031794
Type: Neutral
Formula: C23H19N5O3
SMILES:   O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CN(CC2)C(=O)c1nccnc1
InChI:   InChI=1/C23H19N5O3/c29-21-20-14-27(23(31)19-13-24-8-9-25-19)10-11-28(20)22(30)17-12-16(6-7-18(17)26-21)15-4-2-1-3-5-15/h1-9,12-13,20H,10-11,14H2,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -3.82229  SlogP: 2.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522023  Sterimol/B1: 2.23381  Sterimol/B2: 4.80304  Sterimol/B3: 5.02782
  Sterimol/B4: 5.04224  Sterimol/L: 19.1969 
 
 Surface and Volume Properties
  Accessible surface: 639.88  Positive charged surface: 414.614  Negative charged surface: 215.002  Volume: 372.625
  Hydrophobic surface: 499.886  Hydrophilic surface: 139.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.