IBS-ZINC03985182

MMsINC code: MMs01873373

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₄
• SMILES: O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(C2CCCCCC2)C(=O)NC1=O
• InChI: InChI=1/C23H28N4O4/c1-31-14-8-9-17-16(12-14)15-10-11-24-20(19(15)25-17)18-21(28)26-23(30)27(22(18)29)13-6-4-2-3-5-7-13/h8-9,12-13,18,20,24-25H,2-7,10-11H2,1H3,(H,26,28,30)/t18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=53.9827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.501 g/mol
• logS: -4.37655
• SlogP: 2.87617
• Reactive groups: 0

Topological Properties

• Globularity: 0.152773
• Sterimol/B1: 2.88945
• Sterimol/B2: 4.4046
• Sterimol/B3: 4.55495
• Sterimol/B4: 9.02806
• Sterimol/L: 16.2939

Surface and Volume Properties

• Accessible surface: 656.5
• Positive charged surface: 477.235
• Negative charged surface: 174.539
• Volume: 393.25
• Hydrophobic surface: 514.815
• Hydrophilic surface: 141.685

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