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ENAMINE-ZINC02615990

 MMsINC code: MMs01252378
Type: Neutral
Formula: C22H19N5O2
SMILES:   O=C1N(Cc2nc3c(nc2C)cccc3)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N5O2/c1-13-20(25-18-9-5-4-8-17(18)24-13)12-27-21(28)19(26-22(27)29)10-14-11-23-16-7-3-2-6-15(14)16/h2-9,11,19,23H,10,12H2,1H3,(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.427 g/mol  logS: -3.68717  SlogP: 3.34899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128337  Sterimol/B1: 2.22458  Sterimol/B2: 4.33588  Sterimol/B3: 4.74912
  Sterimol/B4: 7.7653  Sterimol/L: 17.5007 
 
 Surface and Volume Properties
  Accessible surface: 631.612  Positive charged surface: 379.22  Negative charged surface: 248.137  Volume: 359
  Hydrophobic surface: 470.528  Hydrophilic surface: 161.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.