ANALYTICONDISCOVERY-ZINC03839081

MMsINC code: MMs00026371

• Type: Neutral
• Formula: C₂₁H₃₂N₆O₄
• SMILES: O=C(N1CC(NC(=O)NCC=C)CC1C(=O)NC(CC(C)C)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C21H32N6O4/c1-5-8-23-21(31)24-14-11-17(19(29)25-15(18(22)28)10-13(2)3)27(12-14)20(30)16-7-6-9-26(16)4/h5-7,9,13-15,17H,1,8,10-12H2,2-4H3,(H2,22,28)(H,25,29)(H2,23,24,31)/t14-,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=77.0416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.525 g/mol
• logS: -2.78635
• SlogP: 0.4688
• Reactive groups: 1

Topological Properties

• Globularity: 0.0792305
• Sterimol/B1: 2.27983
• Sterimol/B2: 3.02433
• Sterimol/B3: 7.03357
• Sterimol/B4: 10.0323
• Sterimol/L: 19.4258

Surface and Volume Properties

• Accessible surface: 760.085
• Positive charged surface: 523.429
• Negative charged surface: 236.656
• Volume: 418.875
• Hydrophobic surface: 442.235
• Hydrophilic surface: 317.85

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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