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IBS-ZINC00946771

 MMsINC code: MMs01758675
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C24H25N5O/c1-15(2)12-17-8-10-18(11-9-17)22-13-23(28-27-22)24(30)29-25-14-20-16(3)26-21-7-5-4-6-19(20)21/h4-11,13-15,26H,12H2,1-3H3,(H,27,28)(H,29,30)/b25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -7.14516  SlogP: 4.82879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00988478  Sterimol/B1: 2.32382  Sterimol/B2: 2.62553  Sterimol/B3: 3.95181
  Sterimol/B4: 7.1636  Sterimol/L: 24.6114 
 
 Surface and Volume Properties
  Accessible surface: 728.954  Positive charged surface: 436.043  Negative charged surface: 287.096  Volume: 398.75
  Hydrophobic surface: 525.867  Hydrophilic surface: 203.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.