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PUBCHEM-ZINC06294186

 MMsINC code: MMs03661905
Type: Neutral
Formula: C22H29N5O4
SMILES:   O=C1N(CC(=O)NC(CC)CC)C(=O)N(c2ncn(c12)CCOC)Cc1ccccc1
InChI:   InChI=1/C22H29N5O4/c1-4-17(5-2)24-18(28)14-27-21(29)19-20(23-15-25(19)11-12-31-3)26(22(27)30)13-16-9-7-6-8-10-16/h6-10,15,17H,4-5,11-14H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -3.8294  SlogP: 2.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11676  Sterimol/B1: 2.805  Sterimol/B2: 4.27053  Sterimol/B3: 5.5864
  Sterimol/B4: 10.5693  Sterimol/L: 16.3646 
 
 Surface and Volume Properties
  Accessible surface: 723.665  Positive charged surface: 536.432  Negative charged surface: 187.234  Volume: 413.625
  Hydrophobic surface: 586.548  Hydrophilic surface: 137.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.