ANALYTICONDISCOVERY-ZINC03839809

MMsINC code: MMs00026792

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₆
• SMILES: O=C1N2C(CC(NC(=O)COCC(O)=O)CC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C21H24N4O6/c26-18(10-31-11-19(27)28)23-13-5-6-25-17(8-13)20(29)24-16(21(25)30)7-12-9-22-15-4-2-1-3-14(12)15/h1-4,9,13,16-17,22H,5-8,10-11H2,(H,23,26)(H,24,29)(H,27,28)/t13-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=130.325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.445 g/mol
• logS: -2.96123
• SlogP: -0.21423
• Reactive groups: 0

Topological Properties

• Globularity: 0.0242098
• Sterimol/B1: 3.28184
• Sterimol/B2: 3.47057
• Sterimol/B3: 3.60192
• Sterimol/B4: 5.82371
• Sterimol/L: 23.6947

Surface and Volume Properties

• Accessible surface: 698.785
• Positive charged surface: 444.595
• Negative charged surface: 249.485
• Volume: 384.875
• Hydrophobic surface: 405.779
• Hydrophilic surface: 293.006

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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