AURORAFEINCHEMIE-ZINC04082631

MMsINC code: MMs00467357

• Type: Neutral
• Formula: C₂₄H₃₃N₃O₃
• SMILES: O1C23C(CCC(C2CCC2(OC23)C)C)C(CN2CCN(CC2)c2ncccc2)C1=O
• InChI: InChI=1/C24H33N3O3/c1-16-6-7-19-17(15-26-11-13-27(14-12-26)20-5-3-4-10-25-20)21(28)29-24(19)18(16)8-9-23(2)22(24)30-23/h3-5,10,16-19,22H,6-9,11-15H2,1-2H3/t16-,17-,18+,19+,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=199.996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.546 g/mol
• logS: -3.63218
• SlogP: 2.729
• Reactive groups: 1

Topological Properties

• Globularity: 0.0623733
• Sterimol/B1: 3.0122
• Sterimol/B2: 3.27111
• Sterimol/B3: 4.96477
• Sterimol/B4: 6.26295
• Sterimol/L: 19.057

Surface and Volume Properties

• Accessible surface: 655.496
• Positive charged surface: 481.21
• Negative charged surface: 174.286
• Volume: 402.25
• Hydrophobic surface: 549.597
• Hydrophilic surface: 105.899

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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