ANALYTICONDISCOVERY-ZINC03839125

MMsINC code: MMs00026401

• Type: Neutral
• Formula: C₂₁H₃₂N₆O₄
• SMILES: O=C(N1CCC(NC(=O)NC2CCCCC2)C1C(=O)N(CC(=O)N)C)c1n(ccc1)C
• InChI: InChI=1/C21H32N6O4/c1-25-11-6-9-16(25)19(29)27-12-10-15(18(27)20(30)26(2)13-17(22)28)24-21(31)23-14-7-4-3-5-8-14/h6,9,11,14-15,18H,3-5,7-8,10,12-13H2,1-2H3,(H2,22,28)(H2,23,24,31)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=78.8286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.525 g/mol
• logS: -2.09585
• SlogP: 0.543
• Reactive groups: 1

Topological Properties

• Globularity: 0.0485915
• Sterimol/B1: 2.52168
• Sterimol/B2: 4.94214
• Sterimol/B3: 5.2631
• Sterimol/B4: 8.33562
• Sterimol/L: 19.2477

Surface and Volume Properties

• Accessible surface: 719.581
• Positive charged surface: 541.297
• Negative charged surface: 178.285
• Volume: 413.875
• Hydrophobic surface: 510.867
• Hydrophilic surface: 208.714

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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