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IBS-ZINC02431124

 MMsINC code: MMs01861838
Type: Neutral
Formula: C22H21N5O3
SMILES:   O(C(=O)c1ccc(cc1)C1n2ncnc2NC(C)=C1C(=O)NCc1ccccc1)C
InChI:   InChI=1/C22H21N5O3/c1-14-18(20(28)23-12-15-6-4-3-5-7-15)19(27-22(26-14)24-13-25-27)16-8-10-17(11-9-16)21(29)30-2/h3-11,13,19H,12H2,1-2H3,(H,23,28)(H,24,25,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=84.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -5.10285  SlogP: 3.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183068  Sterimol/B1: 2.5559  Sterimol/B2: 2.80617  Sterimol/B3: 5.59059
  Sterimol/B4: 10.374  Sterimol/L: 14.9765 
 
 Surface and Volume Properties
  Accessible surface: 657.553  Positive charged surface: 426.074  Negative charged surface: 231.48  Volume: 379.625
  Hydrophobic surface: 480.408  Hydrophilic surface: 177.145
 
 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.