PUBCHEM-ZINC06380088

MMsINC code: MMs03693626

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: OC1=C(C(=O)c2cc(ccc2C)C)C(N(CCN(CC)CC)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C25H30N2O4/c1-5-26(6-2)12-13-27-22(18-8-7-9-19(28)15-18)21(24(30)25(27)31)23(29)20-14-16(3)10-11-17(20)4/h7-11,14-15,22,28,30H,5-6,12-13H2,1-4H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=99.8625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -5.0008
• SlogP: 4.02464
• Reactive groups: 1

Topological Properties

• Globularity: 0.145596
• Sterimol/B1: 2.66004
• Sterimol/B2: 4.10869
• Sterimol/B3: 4.6907
• Sterimol/B4: 8.50664
• Sterimol/L: 16.0656

Surface and Volume Properties

• Accessible surface: 656.79
• Positive charged surface: 452.993
• Negative charged surface: 203.797
• Volume: 422.375
• Hydrophobic surface: 476.107
• Hydrophilic surface: 180.683

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: 1