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ENAMINE-ZINC06566940

 MMsINC code: MMs01675907
Type: Neutral
Formula: C22H21N5O3
SMILES:   o1nc(NC(=O)Cn2c3c(nc2CCNC(=O)c2ccccc2)cccc3)cc1C
InChI:   InChI=1/C22H21N5O3/c1-15-13-19(26-30-15)25-21(28)14-27-18-10-6-5-9-17(18)24-20(27)11-12-23-22(29)16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,23,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -4.77334  SlogP: 3.21029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108881  Sterimol/B1: 2.44303  Sterimol/B2: 2.53712  Sterimol/B3: 5.51964
  Sterimol/B4: 10.7777  Sterimol/L: 18.1443 
 
 Surface and Volume Properties
  Accessible surface: 695.22  Positive charged surface: 398.056  Negative charged surface: 297.164  Volume: 378.875
  Hydrophobic surface: 560.29  Hydrophilic surface: 134.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.