PUBCHEM-ZINC02519706

MMsINC code: MMs02891984

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC1CC(N(O)C(C1)(C)C)(C)C)C
• InChI: InChI=1/C20H31N3O4/c1-14(21-18(25)27-13-15-9-7-6-8-10-15)17(24)22-16-11-19(2,3)23(26)20(4,5)12-16/h6-10,14,16,26H,11-13H2,1-5H3,(H,21,25)(H,22,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=62.9499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.485 g/mol
• logS: -3.53916
• SlogP: 3.0947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510103
• Sterimol/B1: 1.98928
• Sterimol/B2: 3.5402
• Sterimol/B3: 4.28005
• Sterimol/B4: 7.63094
• Sterimol/L: 19.8763

Surface and Volume Properties

• Accessible surface: 680.604
• Positive charged surface: 447.05
• Negative charged surface: 233.554
• Volume: 379
• Hydrophobic surface: 477.849
• Hydrophilic surface: 202.755

Pharmacophoric Properties

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