PUBCHEM-ZINC06910782

MMsINC code: MMs03900665

• Type: Neutral
• Formula: C₂₁H₂₆ClN₃O₄
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C21H26ClN3O4/c1-4-12(2)18(20(27)25-9-5-6-16(25)21(28)29)23-19(26)17-11-13-10-14(22)7-8-15(13)24(17)3/h7-8,10-12,16,18H,4-6,9H2,1-3H3,(H,23,26)(H,28,29)/t12-,16+,18+/m0/s1

Potential Energy
Epot(MMFF94)=83.9336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.909 g/mol
• logS: -4.4629
• SlogP: 3.411
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928076
• Sterimol/B1: 2.39701
• Sterimol/B2: 4.53608
• Sterimol/B3: 4.79848
• Sterimol/B4: 8.95245
• Sterimol/L: 17.5617

Surface and Volume Properties

• Accessible surface: 660.764
• Positive charged surface: 396.429
• Negative charged surface: 258.98
• Volume: 388.125
• Hydrophobic surface: 510.93
• Hydrophilic surface: 149.834

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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