COMGENEX-ZINC06775981

MMsINC code: MMs01208185

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₄
• SMILES: o1cccc1CNC(=O)\C=C(/O)\N1CCn2c(ccc2)C1c1cc(OC)ccc1
• InChI: InChI=1/C22H23N3O4/c1-28-17-6-2-5-16(13-17)22-19-8-3-9-24(19)10-11-25(22)21(27)14-20(26)23-15-18-7-4-12-29-18/h2-9,12-14,22,27H,10-11,15H2,1H3,(H,23,26)/b21-14-/t22-/m0/s1

Potential Energy
Epot(MMFF94)=70.5608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.443 g/mol
• logS: -3.6415
• SlogP: 3.8388
• Reactive groups: 0

Topological Properties

• Globularity: 0.126211
• Sterimol/B1: 1.969
• Sterimol/B2: 2.85014
• Sterimol/B3: 5.98448
• Sterimol/B4: 9.41869
• Sterimol/L: 16.3377

Surface and Volume Properties

• Accessible surface: 675.435
• Positive charged surface: 429.738
• Negative charged surface: 245.697
• Volume: 377
• Hydrophobic surface: 541.582
• Hydrophilic surface: 133.853

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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