PUBCHEM-ZINC06294345

MMsINC code: MMs03662367

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: Oc1ccc(cc1)C1N(CCCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C25H30N2O4/c1-4-26(5-2)15-6-16-27-22(18-11-13-20(28)14-12-18)21(24(30)25(27)31)23(29)19-9-7-17(3)8-10-19/h7-14,21-22,28H,4-6,15-16H2,1-3H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=80.3958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -4.62699
• SlogP: 3.47952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0930597
• Sterimol/B1: 2.34291
• Sterimol/B2: 4.0225
• Sterimol/B3: 5.17253
• Sterimol/B4: 11.4351
• Sterimol/L: 18.3808

Surface and Volume Properties

• Accessible surface: 744.417
• Positive charged surface: 460.514
• Negative charged surface: 283.903
• Volume: 421.25
• Hydrophobic surface: 553.3
• Hydrophilic surface: 191.117

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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