NANOSIN-ZINC04425478

MMsINC code: MMs02206931

• Type: Neutral
• Formula: C₃₁H₄₀N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C31H40N4O6/c1-19(2)26(29(38)40-6)35-28(37)25(17-21-18-32-23-15-11-10-14-22(21)23)33-27(36)24(16-20-12-8-7-9-13-20)34-30(39)41-31(3,4)5/h7-15,18-19,24-26,32H,16-17H2,1-6H3,(H,33,36)(H,34,39)(H,35,37)/t24-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=158.959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.683 g/mol
• logS: -6.25426
• SlogP: 3.64494
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587672
• Sterimol/B1: 2.45688
• Sterimol/B2: 3.75974
• Sterimol/B3: 5.52295
• Sterimol/B4: 10.8834
• Sterimol/L: 21.3164

Surface and Volume Properties

• Accessible surface: 878.736
• Positive charged surface: 594.204
• Negative charged surface: 282.098
• Volume: 549.125
• Hydrophobic surface: 680.332
• Hydrophilic surface: 198.404

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0