ACROSORGANICS-ZINC02379289

MMsINC code: MMs00013359

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C23H27N3O4/c1-23(2,3)30-22(29)25-26(15-16-9-5-4-6-10-16)20(21(27)28)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,29)(H,27,28)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=117.269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.486 g/mol
• logS: -4.47744
• SlogP: 4.37187
• Reactive groups: 0

Topological Properties

• Globularity: 0.364428
• Sterimol/B1: 2.29402
• Sterimol/B2: 2.86346
• Sterimol/B3: 7.47655
• Sterimol/B4: 9.05254
• Sterimol/L: 14.2016

Surface and Volume Properties

• Accessible surface: 618.716
• Positive charged surface: 386.367
• Negative charged surface: 229.81
• Volume: 402.25
• Hydrophobic surface: 430.711
• Hydrophilic surface: 188.005

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1