VITASM-ZINC02497026

MMsINC code: MMs03951056

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₃
• SMILES: O=C(NC(CC(C)C)C(=O)Nc1ccc(NC(=O)C)cc1)C1CCCCC1
• InChI: InChI=1/C21H31N3O3/c1-14(2)13-19(24-20(26)16-7-5-4-6-8-16)21(27)23-18-11-9-17(10-12-18)22-15(3)25/h9-12,14,16,19H,4-8,13H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=95.9001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.497 g/mol
• logS: -5.38293
• SlogP: 3.6947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526364
• Sterimol/B1: 2.23258
• Sterimol/B2: 2.45128
• Sterimol/B3: 5.10364
• Sterimol/B4: 8.47571
• Sterimol/L: 19.9223

Surface and Volume Properties

• Accessible surface: 681.835
• Positive charged surface: 473.557
• Negative charged surface: 208.279
• Volume: 376.875
• Hydrophobic surface: 538.119
• Hydrophilic surface: 143.716

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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