AURORAFEINCHEMIE-ZINC02436106

MMsINC code: MMs00453506

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₃
• SMILES: O(C(=O)C(NC(=O)NC1CCCc2c1cccc2)Cc1ccccc1)C
• InChI: InChI=1/C21H24N2O3/c1-26-20(24)19(14-15-8-3-2-4-9-15)23-21(25)22-18-13-7-11-16-10-5-6-12-17(16)18/h2-6,8-10,12,18-19H,7,11,13-14H2,1H3,(H2,22,23,25)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=56.7753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.434 g/mol
• logS: -4.51063
• SlogP: 3.24294
• Reactive groups: 1

Topological Properties

• Globularity: 0.0575539
• Sterimol/B1: 2.13726
• Sterimol/B2: 3.39625
• Sterimol/B3: 3.58797
• Sterimol/B4: 10.6731
• Sterimol/L: 14.9666

Surface and Volume Properties

• Accessible surface: 625.543
• Positive charged surface: 421.051
• Negative charged surface: 204.492
• Volume: 349.875
• Hydrophobic surface: 562.928
• Hydrophilic surface: 62.615

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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