CHEMDIV-ZINC04126049

MMsINC code: MMs00928320

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: O(CC)c1ccc(cc1C)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C25H30N2O4/c1-6-31-20-12-11-19(15-17(20)3)23(28)21-22(18-9-7-16(2)8-10-18)27(14-13-26(4)5)25(30)24(21)29/h7-12,15,21-22H,6,13-14H2,1-5H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=98.9995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -4.67081
• SlogP: 3.31074
• Reactive groups: 0

Topological Properties

• Globularity: 0.0836371
• Sterimol/B1: 4.43666
• Sterimol/B2: 4.80353
• Sterimol/B3: 6.25952
• Sterimol/B4: 7.01864
• Sterimol/L: 19.2315

Surface and Volume Properties

• Accessible surface: 750.31
• Positive charged surface: 507.13
• Negative charged surface: 243.18
• Volume: 423
• Hydrophobic surface: 628.132
• Hydrophilic surface: 122.178

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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: 1