AURORAFEINCHEMIE-ZINC05834021

MMsINC code: MMs00476493

• Type: Neutral
• Formula: C₂₅H₃₅N₃O₃
• SMILES: O=C(NC(C(CC)C)C(=O)NNC(=O)CC12CC3CC(C1)CC(C2)C3)c1ccccc1
• InChI: InChI=1/C25H35N3O3/c1-3-16(2)22(26-23(30)20-7-5-4-6-8-20)24(31)28-27-21(29)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-8,16-19,22H,3,9-15H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)/t16-,17-,18+,19-,22-,25-/m0/s1

Potential Energy
Epot(MMFF94)=126.811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.573 g/mol
• logS: -7.77403
• SlogP: 3.585
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569118
• Sterimol/B1: 2.07814
• Sterimol/B2: 2.56327
• Sterimol/B3: 5.75093
• Sterimol/B4: 7.38214
• Sterimol/L: 20.7538

Surface and Volume Properties

• Accessible surface: 714.584
• Positive charged surface: 499.55
• Negative charged surface: 215.034
• Volume: 422.375
• Hydrophobic surface: 583.832
• Hydrophilic surface: 130.752

Pharmacophoric Properties

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