ASINEX-ZINC00879246

MMsINC code: MMs00205118

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₄
• SMILES: o1c2c(CCCC2)c(C(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)c1C
• InChI: InChI=1/C21H22N2O4/c1-12-19(15-7-3-5-9-18(15)27-12)20(24)23-17(21(25)26)10-13-11-22-16-8-4-2-6-14(13)16/h2,4,6,8,11,17,22H,3,5,7,9-10H2,1H3,(H,23,24)(H,25,26)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=61.0163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.417 g/mol
• logS: -4.64697
• SlogP: 3.37373
• Reactive groups: 0

Topological Properties

• Globularity: 0.073998
• Sterimol/B1: 2.4503
• Sterimol/B2: 2.93152
• Sterimol/B3: 4.79271
• Sterimol/B4: 9.20498
• Sterimol/L: 16.7489

Surface and Volume Properties

• Accessible surface: 608.144
• Positive charged surface: 387.645
• Negative charged surface: 216.956
• Volume: 348.5
• Hydrophobic surface: 454.681
• Hydrophilic surface: 153.463

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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