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ENAMINE-ZINC05427979

 MMsINC code: MMs01611811
Type: Neutral
Formula: C22H19N5O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C22H19N5O2/c28-20(25-11-10-16-6-4-5-7-17(16)13-25)14-26-15-23-21-19(22(26)29)12-24-27(21)18-8-2-1-3-9-18/h1-9,12,15H,10-11,13-14H2

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Potential Energy
Epot(MMFF94)=98.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.427 g/mol  logS: -4.46526  SlogP: 2.83917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653841  Sterimol/B1: 2.62922  Sterimol/B2: 4.06311  Sterimol/B3: 4.29705
  Sterimol/B4: 7.5676  Sterimol/L: 19.3337 
 
 Surface and Volume Properties
  Accessible surface: 647.152  Positive charged surface: 392.122  Negative charged surface: 255.031  Volume: 363.25
  Hydrophobic surface: 545.955  Hydrophilic surface: 101.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.