NIH-ZINC06498986

MMsINC code: MMs02537992

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₆
• SMILES: o1cccc1C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C23H29N3O6/c1-6-25(7-2)10-11-26-19(15-9-8-12-32-15)17(21(28)22(26)29)20(27)16-13(3)18(23(30)31-5)24-14(16)4/h8-9,12,17,19,24H,6-7,10-11H2,1-5H3/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=72.5289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.5 g/mol
• logS: -3.51655
• SlogP: 2.39994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0398337
• Sterimol/B1: 3.56755
• Sterimol/B2: 4.20821
• Sterimol/B3: 4.29847
• Sterimol/B4: 6.49885
• Sterimol/L: 20.4111

Surface and Volume Properties

• Accessible surface: 710.81
• Positive charged surface: 471.282
• Negative charged surface: 239.528
• Volume: 422.25
• Hydrophobic surface: 507.354
• Hydrophilic surface: 203.456

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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