PUBCHEM-ZINC05985940

MMsINC code: MMs03477967

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₄
• SMILES: OC1=C(C(=O)c2ccncc2)C(N(CCCN(C)C)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C21H23N3O4/c1-23(2)11-4-12-24-18(15-5-3-6-16(25)13-15)17(20(27)21(24)28)19(26)14-7-9-22-10-8-14/h3,5-10,13,18,25,27H,4,11-12H2,1-2H3/t18-/m1/s1

Potential Energy
Epot(MMFF94)=80.3223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.432 g/mol
• logS: -2.34217
• SlogP: 2.4127
• Reactive groups: 1

Topological Properties

• Globularity: 0.132851
• Sterimol/B1: 3.87667
• Sterimol/B2: 4.79922
• Sterimol/B3: 4.96355
• Sterimol/B4: 6.51879
• Sterimol/L: 17.0839

Surface and Volume Properties

• Accessible surface: 627.758
• Positive charged surface: 460.958
• Negative charged surface: 166.8
• Volume: 365.625
• Hydrophobic surface: 448.885
• Hydrophilic surface: 178.873

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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