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PUBCHEM-ZINC01573589

 MMsINC code: MMs02814962
Type: Neutral
Formula: C22H19N5O2
SMILES:   O=C1N(CCCNCC#C)C(=O)N=C2N(c3c(N=C12)cccc3)c1ccccc1
InChI:   InChI=1/C22H19N5O2/c1-2-13-23-14-8-15-26-21(28)19-20(25-22(26)29)27(16-9-4-3-5-10-16)18-12-7-6-11-17(18)24-19/h1,3-7,9-12,23H,8,13-15H2

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Potential Energy
Epot(MMFF94)=73.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.427 g/mol  logS: -5.55014  SlogP: 2.88441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675209  Sterimol/B1: 2.36193  Sterimol/B2: 5.81835  Sterimol/B3: 6.01668
  Sterimol/B4: 6.31659  Sterimol/L: 18.7255 
 
 Surface and Volume Properties
  Accessible surface: 674.404  Positive charged surface: 386.379  Negative charged surface: 288.025  Volume: 366.625
  Hydrophobic surface: 523.458  Hydrophilic surface: 150.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02814963
PUBCHEM-ZINC01573589