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CHEMBLOCK-ZINC04575534

 MMsINC code: MMs00557891
Type: Neutral
Formula: C21H21N5O2
SMILES:   O=C(N\C(=C/c1cccnc1)\C(=O)NCCCn1ccnc1)c1ccccc1
InChI:   InChI=1/C21H21N5O2/c27-20(18-7-2-1-3-8-18)25-19(14-17-6-4-9-22-15-17)21(28)24-10-5-12-26-13-11-23-16-26/h1-4,6-9,11,13-16H,5,10,12H2,(H,24,28)(H,25,27)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -3.27905  SlogP: 2.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668893  Sterimol/B1: 3.46761  Sterimol/B2: 3.86712  Sterimol/B3: 4.02681
  Sterimol/B4: 8.86054  Sterimol/L: 17.5779 
 
 Surface and Volume Properties
  Accessible surface: 667.02  Positive charged surface: 456.9  Negative charged surface: 210.12  Volume: 364.125
  Hydrophobic surface: 554.678  Hydrophilic surface: 112.342
 
 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.