COMGENEX-ZINC06696965

MMsINC code: MMs01188906

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₄
• SMILES: O1CCCC1Cn1c2c(nc1C(NC(=O)CC)C)cc(cc2)C(O)=O
• InChI: InChI=1/C18H23N3O4/c1-3-16(22)19-11(2)17-20-14-9-12(18(23)24)6-7-15(14)21(17)10-13-5-4-8-25-13/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,22)(H,23,24)/t11-,13+/m1/s1

Potential Energy
Epot(MMFF94)=35.8454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.399 g/mol
• logS: -2.8773
• SlogP: 2.8626
• Reactive groups: 0

Topological Properties

• Globularity: 0.150645
• Sterimol/B1: 2.46924
• Sterimol/B2: 4.39547
• Sterimol/B3: 6.02456
• Sterimol/B4: 8.06363
• Sterimol/L: 16.4576

Surface and Volume Properties

• Accessible surface: 616.669
• Positive charged surface: 430.281
• Negative charged surface: 186.387
• Volume: 331.875
• Hydrophobic surface: 423.733
• Hydrophilic surface: 192.936

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1