AURORAFEINCHEMIE-ZINC05399167

MMsINC code: MMs00475118

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₄
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C2CCCCC2)C1=O)CC(=O)N
• InChI: InChI=1/C21H24N4O4/c22-15(26)10-14-16-17(19(28)25(18(16)27)11-6-2-1-3-7-11)21(24-14)12-8-4-5-9-13(12)23-20(21)29/h4-5,8-9,11,14,16-17,24H,1-3,6-7,10H2,(H2,22,26)(H,23,29)/t14-,16+,17-,21-/m0/s1

Potential Energy
Epot(MMFF94)=68.1446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.447 g/mol
• logS: -3.37246
• SlogP: 0.9266
• Reactive groups: 0

Topological Properties

• Globularity: 0.11673
• Sterimol/B1: 2.78229
• Sterimol/B2: 4.1672
• Sterimol/B3: 4.96357
• Sterimol/B4: 7.11849
• Sterimol/L: 16.6008

Surface and Volume Properties

• Accessible surface: 601.867
• Positive charged surface: 406.586
• Negative charged surface: 195.281
• Volume: 358.5
• Hydrophobic surface: 391.309
• Hydrophilic surface: 210.558

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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