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CHEMBRIDGE-ZINC00123030

 MMsINC code: MMs00589736
Type: Neutral
Formula: C18H22N4O3
SMILES:   O1CCN(CC1)c1nc(cc(n1)Nc1ccc(cc1)C(OCC)=O)C
InChI:   InChI=1/C18H22N4O3/c1-3-25-17(23)14-4-6-15(7-5-14)20-16-12-13(2)19-18(21-16)22-8-10-24-11-9-22/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -4.06228  SlogP: 2.54192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345495  Sterimol/B1: 2.54552  Sterimol/B2: 3.85978  Sterimol/B3: 5.43776
  Sterimol/B4: 5.56383  Sterimol/L: 17.7211 
 
 Surface and Volume Properties
  Accessible surface: 619.087  Positive charged surface: 453.243  Negative charged surface: 165.845  Volume: 327.5
  Hydrophobic surface: 495.773  Hydrophilic surface: 123.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.