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IBS-ZINC05461706

 MMsINC code: MMs01950807
Type: Neutral
Formula: C21H26N6O3
SMILES:   O(C)c1ccc(cc1)CCn1c2c(nc1NN=C1CCCCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C21H26N6O3/c1-26-18-17(19(28)23-21(26)29)27(13-12-14-8-10-16(30-2)11-9-14)20(22-18)25-24-15-6-4-3-5-7-15/h8-11H,3-7,12-13H2,1-2H3,(H,22,25)(H,23,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.478 g/mol  logS: -4.26018  SlogP: 3.43237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375061  Sterimol/B1: 2.85877  Sterimol/B2: 3.57446  Sterimol/B3: 3.9803
  Sterimol/B4: 11.4902  Sterimol/L: 16.1979 
 
 Surface and Volume Properties
  Accessible surface: 701.272  Positive charged surface: 508.091  Negative charged surface: 193.182  Volume: 388.125
  Hydrophobic surface: 533.829  Hydrophilic surface: 167.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.