IBS-ZINC05343327

MMsINC code: MMs01940551

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₃
• SMILES: O(C)c1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\NCCCN(CC)CC)ccc1
• InChI: InChI=1/C24H29N3O3/c1-4-26(5-2)15-9-14-25-17-22-20-12-6-7-13-21(20)23(28)27(24(22)29)18-10-8-11-19(16-18)30-3/h6-8,10-13,16-17,25H,4-5,9,14-15H2,1-3H3/b22-17-

Potential Energy
Epot(MMFF94)=125.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.514 g/mol
• logS: -4.61215
• SlogP: 3.5446
• Reactive groups: 0

Topological Properties

• Globularity: 0.051327
• Sterimol/B1: 2.3302
• Sterimol/B2: 5.67687
• Sterimol/B3: 7.41524
• Sterimol/B4: 7.46133
• Sterimol/L: 17.2651

Surface and Volume Properties

• Accessible surface: 744.167
• Positive charged surface: 508.149
• Negative charged surface: 236.018
• Volume: 411.125
• Hydrophobic surface: 632.117
• Hydrophilic surface: 112.05

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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