AURORAFEINCHEMIE-ZINC04090883

MMsINC code: MMs00468645

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₅
• SMILES: O=C1Nc2c(N(C1)C(=O)NCC(=O)NC(CC(C)C)C(O)=O)cccc2
• InChI: InChI=1/C17H22N4O5/c1-10(2)7-12(16(24)25)20-14(22)8-18-17(26)21-9-15(23)19-11-5-3-4-6-13(11)21/h3-6,10,12H,7-9H2,1-2H3,(H,18,26)(H,19,23)(H,20,22)(H,24,25)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=80.5066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.386 g/mol
• logS: -3.40096
• SlogP: 0.7702
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863338
• Sterimol/B1: 2.78266
• Sterimol/B2: 3.03989
• Sterimol/B3: 6.30425
• Sterimol/B4: 6.61731
• Sterimol/L: 18.0779

Surface and Volume Properties

• Accessible surface: 628.576
• Positive charged surface: 394.751
• Negative charged surface: 233.826
• Volume: 329
• Hydrophobic surface: 348.829
• Hydrophilic surface: 279.747

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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