NCID-ZINC01850158

MMsINC code: MMs02371585

• Type: Neutral
• Formula: C₃₀H₃₂N₂O₃
• SMILES: O(CCN(CC)CC)c1ccc(cc1)C(=O)\C=C(/O)\c1c2c(n(C)c1-c1ccccc1)cccc2
• InChI: InChI=1/C30H32N2O3/c1-4-32(5-2)19-20-35-24-17-15-22(16-18-24)27(33)21-28(34)29-25-13-9-10-14-26(25)31(3)30(29)23-11-7-6-8-12-23/h6-18,21,34H,4-5,19-20H2,1-3H3/b28-21-

Potential Energy
Epot(MMFF94)=149.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.597 g/mol
• logS: -6.81937
• SlogP: 6.7069
• Reactive groups: 1

Topological Properties

• Globularity: 0.0753297
• Sterimol/B1: 2.4982
• Sterimol/B2: 6.37384
• Sterimol/B3: 7.39779
• Sterimol/B4: 7.75068
• Sterimol/L: 20.5839

Surface and Volume Properties

• Accessible surface: 816.899
• Positive charged surface: 526.553
• Negative charged surface: 286.301
• Volume: 480.75
• Hydrophobic surface: 704.354
• Hydrophilic surface: 112.545

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0