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PUBCHEM-ZINC02611596

MMsINC code: MMs02907049

Type: Neutral
Formula: C17H22N4O3
SMILES:   O=C1NC(=O)N(C=2NCN(CC1=2)CCCOC)Cc1ccccc1
InChI:   InChI=1/C17H22N4O3/c1-24-9-5-8-20-11-14-15(18-12-20)21(17(23)19-16(14)22)10-13-6-3-2-4-7-13/h2-4,6-7,18H,5,8-12H2,1H3,(H,19,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=2.97579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -2.30289  SlogP: 1.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565125  Sterimol/B1: 3.40552  Sterimol/B2: 3.66268  Sterimol/B3: 3.84833
  Sterimol/B4: 7.1947  Sterimol/L: 17.4439 
 
 Surface and Volume Properties
  Accessible surface: 573.907  Positive charged surface: 420.992  Negative charged surface: 152.915  Volume: 316
  Hydrophobic surface: 421.772  Hydrophilic surface: 152.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.