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IBS-ZINC05244791

 MMsINC code: MMs01933621
Type: Neutral
Formula: C20H21N5O
SMILES:   O=C(Nc1nc2n(n1)C(CC(N2)C)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H21N5O/c1-14-12-17(16-10-6-3-7-11-16)25-20(21-14)23-19(24-25)22-18(26)13-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H2,21,22,23,24,26)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.422 g/mol  logS: -5.35451  SlogP: 3.34827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071629  Sterimol/B1: 2.37778  Sterimol/B2: 2.92979  Sterimol/B3: 4.54005
  Sterimol/B4: 9.10269  Sterimol/L: 17.202 
 
 Surface and Volume Properties
  Accessible surface: 626.113  Positive charged surface: 400.961  Negative charged surface: 225.152  Volume: 339.5
  Hydrophobic surface: 493.872  Hydrophilic surface: 132.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.