BACHEM-ZINC02384987

MMsINC code: MMs00482940

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₄
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=89.9282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.405 g/mol
• logS: -3.037
• SlogP: 1.55534
• Reactive groups: 0

Topological Properties

• Globularity: 0.103114
• Sterimol/B1: 2.42894
• Sterimol/B2: 5.85583
• Sterimol/B3: 5.98878
• Sterimol/B4: 6.15214
• Sterimol/L: 16.6116

Surface and Volume Properties

• Accessible surface: 634.123
• Positive charged surface: 376.751
• Negative charged surface: 253.224
• Volume: 346.375
• Hydrophobic surface: 385.067
• Hydrophilic surface: 249.056

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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