AURORAFEINCHEMIE-ZINC06543339

MMsINC code: MMs00477025

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₄
• SMILES: O(C(C(=O)Nc1ccc(cc1)CC)C)C(=O)C(NC(=O)N)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C23H26N4O4/c1-3-15-8-10-17(11-9-15)26-21(28)14(2)31-22(29)20(27-23(24)30)12-16-13-25-19-7-5-4-6-18(16)19/h4-11,13-14,20,25H,3,12H2,1-2H3,(H,26,28)(H3,24,27,30)/t14-,20+/m1/s1

Potential Energy
Epot(MMFF94)=84.4004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.485 g/mol
• logS: -5.55054
• SlogP: 2.88004
• Reactive groups: 0

Topological Properties

• Globularity: 0.0303652
• Sterimol/B1: 3.61269
• Sterimol/B2: 3.81335
• Sterimol/B3: 4.24023
• Sterimol/B4: 6.10438
• Sterimol/L: 22.5642

Surface and Volume Properties

• Accessible surface: 716.049
• Positive charged surface: 456.048
• Negative charged surface: 256.885
• Volume: 402.125
• Hydrophobic surface: 475.969
• Hydrophilic surface: 240.08

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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