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ENAMINE-ZINC02615991

 MMsINC code: MMs01252379
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6636 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: 0.100856  Sterimol/B1: 2.16003  Sterimol/B2: 3.29592  Sterimol/B3: 5.21556
  Sterimol/B4: 8.61809  Sterimol/L: 15.9959 
 
 Surface and Volume Properties
  Accessible surface: 622.228  Positive charged surface: 371.828  Negative charged surface: 246.91  Volume: 359.125
  Hydrophobic surface: 463.059  Hydrophilic surface: 159.169
 
 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.