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IBS-ZINC00054098

 MMsINC code: MMs01728882
Type: Neutral
Formula: C20H21N5O
SMILES:   O=C(N\N=C\c1cccnc1)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C20H21N5O/c1-14(2)10-15-5-7-17(8-6-15)18-11-19(24-23-18)20(26)25-22-13-16-4-3-9-21-12-16/h3-9,11-14H,10H2,1-2H3,(H,23,24)(H,25,26)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.422 g/mol  logS: -5.28373  SlogP: 3.43407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115169  Sterimol/B1: 2.34111  Sterimol/B2: 2.45729  Sterimol/B3: 4.01162
  Sterimol/B4: 5.70718  Sterimol/L: 22.9283 
 
 Surface and Volume Properties
  Accessible surface: 651.072  Positive charged surface: 421.272  Negative charged surface: 229.799  Volume: 345.625
  Hydrophobic surface: 456.23  Hydrophilic surface: 194.842
 
 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.