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COMGENEX-ZINC04358186

 MMsINC code: MMs01132476
Type: Neutral
Formula: C18H25N3O4
SMILES:   O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C(NCCOC)C
InChI:   InChI=1/C18H25N3O4/c1-13(19-10-12-24-2)17-20-15-8-5-4-7-14(15)18(23)21(17)11-6-9-16(22)25-3/h4-5,7-8,13,19H,6,9-12H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -2.81411  SlogP: 1.7501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220833  Sterimol/B1: 1.969  Sterimol/B2: 6.50173  Sterimol/B3: 6.58715
  Sterimol/B4: 7.45684  Sterimol/L: 16.5817 
 
 Surface and Volume Properties
  Accessible surface: 652.711  Positive charged surface: 488.766  Negative charged surface: 163.945  Volume: 342
  Hydrophobic surface: 536.322  Hydrophilic surface: 116.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01132477
COMGENEX-ZINC04358186