IBS-ZINC02136646

MMsINC code: MMs01793992

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₆
• SMILES: O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(=O)NCC(O)=O)C)C1=O)C
• InChI: InChI=1/C20H22N4O6/c1-10(17(27)21-9-15(25)26)24-18(28)20(2)16-12(6-7-23(20)19(24)29)13-8-11(30-3)4-5-14(13)22-16/h4-5,8,10,22H,6-7,9H2,1-3H3,(H,21,27)(H,25,26)/t10-,20+/m0/s1

Potential Energy
Epot(MMFF94)=74.2842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.418 g/mol
• logS: -3.1963
• SlogP: 1.11277
• Reactive groups: 0

Topological Properties

• Globularity: 0.107507
• Sterimol/B1: 3.80203
• Sterimol/B2: 3.89351
• Sterimol/B3: 5.09365
• Sterimol/B4: 7.66294
• Sterimol/L: 18.4405

Surface and Volume Properties

• Accessible surface: 651.822
• Positive charged surface: 431.29
• Negative charged surface: 215.004
• Volume: 365
• Hydrophobic surface: 403.108
• Hydrophilic surface: 248.714

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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