IBS-ZINC03985224

MMsINC code: MMs01873444

• Type: Neutral
• Formula: C₁₈H₂₀N₄O₄
• SMILES: O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(CC)C(=O)NC1=O
• InChI: InChI=1/C18H20N4O4/c1-3-22-17(24)13(16(23)21-18(22)25)15-14-10(6-7-19-15)11-8-9(26-2)4-5-12(11)20-14/h4-5,8,13,15,19-20H,3,6-7H2,1-2H3,(H,21,23,25)/t13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=25.5525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.382 g/mol
• logS: -2.7174
• SlogP: 1.17327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637179
• Sterimol/B1: 3.75783
• Sterimol/B2: 4.01411
• Sterimol/B3: 4.25116
• Sterimol/B4: 4.72157
• Sterimol/L: 18.1039

Surface and Volume Properties

• Accessible surface: 568.041
• Positive charged surface: 400.131
• Negative charged surface: 162.515
• Volume: 320.125
• Hydrophobic surface: 393.978
• Hydrophilic surface: 174.063

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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