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IBS-ZINC04740397

 MMsINC code: MMs01891266
Type: Neutral
Formula: C22H28N6O
SMILES:   O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1c2c([nH]c1)cccc2)C(CC)C
InChI:   InChI=1/C22H28N6O/c1-5-14(2)20(29)27-21(28-22-25-15(3)12-16(4)26-22)23-11-10-17-13-24-19-9-7-6-8-18(17)19/h6-9,12-14,24H,5,10-11H2,1-4H3,(H2,23,25,26,27,28,29)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -5.08704  SlogP: 3.74761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655816  Sterimol/B1: 2.5653  Sterimol/B2: 4.04505  Sterimol/B3: 4.89439
  Sterimol/B4: 12.2058  Sterimol/L: 16.9705 
 
 Surface and Volume Properties
  Accessible surface: 714.989  Positive charged surface: 479.248  Negative charged surface: 231.313  Volume: 395.875
  Hydrophobic surface: 551.312  Hydrophilic surface: 163.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.