ANALYTICONDISCOVERY-ZINC04222192

MMsINC code: MMs00030632

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₅
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)CCCN)C3)C2=O)cc1
• InChI: InChI=1/C25H30N4O5/c1-33-17-6-7-18(22(14-17)34-2)15-5-8-20-19(12-15)25(32)29-11-9-16(13-21(29)24(31)28-20)27-23(30)4-3-10-26/h5-8,12,14,16,21H,3-4,9-11,13,26H2,1-2H3,(H,27,30)(H,28,31)/t16-,21-/m0/s1

Potential Energy
Epot(MMFF94)=121.65 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.538 g/mol
• logS: -4.80309
• SlogP: 2.1512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0452514
• Sterimol/B1: 2.26454
• Sterimol/B2: 3.66104
• Sterimol/B3: 5.01104
• Sterimol/B4: 7.69568
• Sterimol/L: 24.7291

Surface and Volume Properties

• Accessible surface: 776.085
• Positive charged surface: 587.033
• Negative charged surface: 184.106
• Volume: 440.375
• Hydrophobic surface: 570.402
• Hydrophilic surface: 205.683

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0