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ANALYTICONDISCOVERY-ZINC08253626

 MMsINC code: MMs00038484
Type: Neutral
Formula: C18H22N4O3
SMILES:   O1C2C(OCC2O)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C18H22N4O3/c1-22(2)12-5-3-11(4-6-12)13-7-8-19-18(20-13)21-14-9-24-17-15(23)10-25-16(14)17/h3-8,14-17,23H,9-10H2,1-2H3,(H,19,20,21)/t14-,15+,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -3.38895  SlogP: 1.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226355  Sterimol/B1: 1.969  Sterimol/B2: 3.57614  Sterimol/B3: 3.60573
  Sterimol/B4: 7.66951  Sterimol/L: 20.003 
 
 Surface and Volume Properties
  Accessible surface: 614.145  Positive charged surface: 485.126  Negative charged surface: 123.483  Volume: 325.875
  Hydrophobic surface: 492.635  Hydrophilic surface: 121.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.