ANALYTICONDISCOVERY-ZINC03839096

MMsINC code: MMs00026380

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₅
• SMILES: O(C(=O)C1N(CCC1)C(=O)C1N(CCC1NC(=O)NCC=C)C(=O)c1n(ccc1)C)C
• InChI: InChI=1/C21H29N5O5/c1-4-10-22-21(30)23-14-9-13-26(18(27)15-7-5-11-24(15)2)17(14)19(28)25-12-6-8-16(25)20(29)31-3/h4-5,7,11,14,16-17H,1,6,8-10,12-13H2,2-3H3,(H2,22,23,30)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=88.7264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.493 g/mol
• logS: -1.80293
• SlogP: 0.6166
• Reactive groups: 1

Topological Properties

• Globularity: 0.0693359
• Sterimol/B1: 2.4951
• Sterimol/B2: 5.10563
• Sterimol/B3: 5.15439
• Sterimol/B4: 9.04149
• Sterimol/L: 18.2875

Surface and Volume Properties

• Accessible surface: 722.788
• Positive charged surface: 521.908
• Negative charged surface: 200.88
• Volume: 410.5
• Hydrophobic surface: 534.679
• Hydrophilic surface: 188.109

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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