IBS-ZINC01818337

MMsINC code: MMs01777064

• Type: Neutral
• Formula: C₂₈H₃₀N₃O₅+
• SMILES: O1c2c(OC1)cc1c(C([N+](CC1)(CC(=O)N)C)C(=O)NC(c1ccccc1)c1ccccc1)c2OC
• InChI: InChI=1/C28H29N3O5/c1-31(16-22(29)32)14-13-20-15-21-26(36-17-35-21)27(34-2)23(20)25(31)28(33)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H2-,29,30,32,33)/p+1/t25-,31-/m1/s1

Potential Energy
Epot(MMFF94)=205.879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.564 g/mol
• logS: -5.30223
• SlogP: 3.04977
• Reactive groups: 0

Topological Properties

• Globularity: 0.215508
• Sterimol/B1: 3.17099
• Sterimol/B2: 3.59451
• Sterimol/B3: 6.32772
• Sterimol/B4: 8.78865
• Sterimol/L: 14.2092

Surface and Volume Properties

• Accessible surface: 691.723
• Positive charged surface: 483.133
• Negative charged surface: 208.59
• Volume: 460.25
• Hydrophobic surface: 534.577
• Hydrophilic surface: 157.146

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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