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PUBCHEM-ZINC06161046

 MMsINC code: MMs03572313
Type: Neutral
Formula: C22H28N4O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCN(C)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H28N4O2/c1-16-7-6-11-26-20(15-24-22(16)26)19(14-21(27)23-10-12-25(2)3)17-8-5-9-18(13-17)28-4/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -2.46584  SlogP: 2.9791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104205  Sterimol/B1: 2.39259  Sterimol/B2: 3.29012  Sterimol/B3: 5.56931
  Sterimol/B4: 11.4983  Sterimol/L: 18.2374 
 
 Surface and Volume Properties
  Accessible surface: 701.708  Positive charged surface: 530.365  Negative charged surface: 171.343  Volume: 389.125
  Hydrophobic surface: 637.887  Hydrophilic surface: 63.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03572314
PUBCHEM-ZINC06161046