CHEMDIV-ZINC04791593

MMsINC code: MMs00956254

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₃
• SMILES: O=C1N(CCc2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)NCC(CCCC)CC
• InChI: InChI=1/C25H31N3O3/c1-3-5-9-18(4-2)17-26-23(29)20-12-13-21-22(16-20)27-25(31)28(24(21)30)15-14-19-10-7-6-8-11-19/h6-8,10-13,16,18H,3-5,9,14-15,17H2,1-2H3,(H,26,29)(H,27,31)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=51.5891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.541 g/mol
• logS: -6.59904
• SlogP: 4.86317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0201113
• Sterimol/B1: 2.65606
• Sterimol/B2: 3.12953
• Sterimol/B3: 5.28278
• Sterimol/B4: 6.23825
• Sterimol/L: 25.5634

Surface and Volume Properties

• Accessible surface: 760.156
• Positive charged surface: 486.571
• Negative charged surface: 273.585
• Volume: 423
• Hydrophobic surface: 588.378
• Hydrophilic surface: 171.778

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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