PUBCHEM-ZINC02993516

MMsINC code: MMs02976727

• Type: Neutral
• Formula: C₂₉H₃₁N₃O₄
• SMILES: O(CCn1cc(c2c1cccc2)\C=C\1/C(=O)N(C2CCCCC2)C(=O)NC/1=O)c1cc(C)c(cc1)C
• InChI: InChI=1/C29H31N3O4/c1-19-12-13-23(16-20(19)2)36-15-14-31-18-21(24-10-6-7-11-26(24)31)17-25-27(33)30-29(35)32(28(25)34)22-8-4-3-5-9-22/h6-7,10-13,16-18,22H,3-5,8-9,14-15H2,1-2H3,(H,30,33,35)/b25-17-

Potential Energy
Epot(MMFF94)=77.0293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.584 g/mol
• logS: -7.15272
• SlogP: 5.39804
• Reactive groups: 0

Topological Properties

• Globularity: 0.0897577
• Sterimol/B1: 3.76893
• Sterimol/B2: 4.85333
• Sterimol/B3: 6.00734
• Sterimol/B4: 9.14406
• Sterimol/L: 19.503

Surface and Volume Properties

• Accessible surface: 807.753
• Positive charged surface: 517.053
• Negative charged surface: 285.493
• Volume: 470.125
• Hydrophobic surface: 685.981
• Hydrophilic surface: 121.772

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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