ANALYTICONDISCOVERY-ZINC03839060

MMsINC code: MMs00026357

• Type: Neutral
• Formula: C₂₁H₃₂N₆O₄
• SMILES: O=C(N1CC(NC(=O)NC2CCCCC2)CC1C(=O)N(CC(=O)N)C)c1n(ccc1)C
• InChI: InChI=1/C21H32N6O4/c1-25-10-6-9-16(25)20(30)27-12-15(11-17(27)19(29)26(2)13-18(22)28)24-21(31)23-14-7-4-3-5-8-14/h6,9-10,14-15,17H,3-5,7-8,11-13H2,1-2H3,(H2,22,28)(H2,23,24,31)/t15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=76.6461 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: 0.0432077
• Sterimol/B1: 2.90309
• Sterimol/B2: 3.26016
• Sterimol/B3: 4.10112
• Sterimol/B4: 9.69396
• Sterimol/L: 19.8643

Surface and Volume Properties

• Accessible surface: 733.18
• Positive charged surface: 555.44
• Negative charged surface: 177.74
• Volume: 413.5
• Hydrophobic surface: 509.773
• Hydrophilic surface: 223.407

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