IFLAB-ZINC05258081

MMsINC code: MMs02087172

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₄
• SMILES: O(C(C)C)CCCNC(CC(=O)Nc1c2c(ccc1)cccc2)C(O)=O
• InChI: InChI=1/C20H26N2O4/c1-14(2)26-12-6-11-21-18(20(24)25)13-19(23)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10,14,18,21H,6,11-13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=84.5169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.438 g/mol
• logS: -4.10838
• SlogP: 3.0263
• Reactive groups: 0

Topological Properties

• Globularity: 0.0743245
• Sterimol/B1: 2.46475
• Sterimol/B2: 3.70717
• Sterimol/B3: 4.88799
• Sterimol/B4: 10.1191
• Sterimol/L: 18.4665

Surface and Volume Properties

• Accessible surface: 679.963
• Positive charged surface: 446.374
• Negative charged surface: 223.954
• Volume: 357
• Hydrophobic surface: 506.444
• Hydrophilic surface: 173.519

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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