IBS-ZINC01754501

MMsINC code: MMs01772826

• Type: Neutral
• Formula: C₂₇H₃₀N₄O₅
• SMILES: O=C1/C(=C(/O)\c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C27H30N4O5/c1-5-36-27(35)22-17(3)20(18(4)29-22)24(32)21-23(19-9-7-16(2)8-10-19)31(26(34)25(21)33)13-6-12-30-14-11-28-15-30/h7-11,14-15,23,29,32H,5-6,12-13H2,1-4H3/b24-21-/t23-/m1/s1

Potential Energy
Epot(MMFF94)=79.5659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.56 g/mol
• logS: -4.6098
• SlogP: 4.18706
• Reactive groups: 1

Topological Properties

• Globularity: 0.190305
• Sterimol/B1: 2.89812
• Sterimol/B2: 3.07968
• Sterimol/B3: 6.66859
• Sterimol/B4: 9.07553
• Sterimol/L: 18.8463

Surface and Volume Properties

• Accessible surface: 756.562
• Positive charged surface: 513.195
• Negative charged surface: 243.367
• Volume: 467.25
• Hydrophobic surface: 529.493
• Hydrophilic surface: 227.069

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0