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IBS-ZINC06664040

 MMsINC code: MMs01963403
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(NC(C(C)C)c1[nH]c2c(n1)cccc2)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C22H24N4O/c1-12(2)20(21-24-18-7-5-6-8-19(18)25-21)26-22(27)15-9-10-17-16(11-15)13(3)14(4)23-17/h5-12,20,23H,1-4H3,(H,24,25)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -5.04494  SlogP: 4.88364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542008  Sterimol/B1: 3.04961  Sterimol/B2: 4.26137  Sterimol/B3: 4.72266
  Sterimol/B4: 5.89314  Sterimol/L: 18.6594 
 
 Surface and Volume Properties
  Accessible surface: 658.532  Positive charged surface: 398.808  Negative charged surface: 253.918  Volume: 362
  Hydrophobic surface: 530.928  Hydrophilic surface: 127.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.