ANALYTICONDISCOVERY-ZINC03838901

MMsINC code: MMs00026271

• Type: Neutral
• Formula: C₂₀H₃₄N₄O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CC(NC(=O)NC(C)C)C1)C(=O)C=C(C)C)C(C)C)C
• InChI: InChI=1/C20H34N4O5/c1-11(2)8-16(25)24-10-14(22-20(28)21-13(5)6)9-15(24)18(26)23-17(12(3)4)19(27)29-7/h8,12-15,17H,9-10H2,1-7H3,(H,23,26)(H2,21,22,28)/t14-,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=91.7696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.515 g/mol
• logS: -3.14446
• SlogP: 0.9435
• Reactive groups: 1

Topological Properties

• Globularity: 0.0854577
• Sterimol/B1: 2.31834
• Sterimol/B2: 3.60849
• Sterimol/B3: 5.9745
• Sterimol/B4: 9.71454
• Sterimol/L: 19.7262

Surface and Volume Properties

• Accessible surface: 745.404
• Positive charged surface: 553.284
• Negative charged surface: 192.12
• Volume: 407.375
• Hydrophobic surface: 543.542
• Hydrophilic surface: 201.862

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