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IBS-ZINC05207235

 MMsINC code: MMs01930380
Type: Neutral
Formula: C21H21N5O2
SMILES:   O=C1N(C=Nc2c1cccc2)CCCCCC(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H21N5O2/c27-19(25-21-23-17-10-5-6-11-18(17)24-21)12-2-1-7-13-26-14-22-16-9-4-3-8-15(16)20(26)28/h3-6,8-11,14H,1-2,7,12-13H2,(H2,23,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -5.48684  SlogP: 3.8776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271688  Sterimol/B1: 2.8231  Sterimol/B2: 2.83467  Sterimol/B3: 4.9994
  Sterimol/B4: 5.99159  Sterimol/L: 22.7913 
 
 Surface and Volume Properties
  Accessible surface: 681.43  Positive charged surface: 439.679  Negative charged surface: 241.751  Volume: 357.75
  Hydrophobic surface: 515.68  Hydrophilic surface: 165.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.