PUBCHEM-ZINC06136154

MMsINC code: MMs03556495

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₃
• SMILES: O(CCCNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NC1CCCCC1)\C#N)C
• InChI: InChI=1/C24H30N4O3/c1-31-13-7-12-26-23(29)17-28-16-19(21-10-5-6-11-22(21)28)14-18(15-25)24(30)27-20-8-3-2-4-9-20/h5-6,10-11,14,16,20H,2-4,7-9,12-13,17H2,1H3,(H,26,29)(H,27,30)/b18-14-

Potential Energy
Epot(MMFF94)=67.598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.529 g/mol
• logS: -4.59582
• SlogP: 3.41628
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739007
• Sterimol/B1: 3.38822
• Sterimol/B2: 4.7334
• Sterimol/B3: 5.21939
• Sterimol/B4: 10.6941
• Sterimol/L: 20.0571

Surface and Volume Properties

• Accessible surface: 772.115
• Positive charged surface: 555.234
• Negative charged surface: 212.784
• Volume: 426.25
• Hydrophobic surface: 624.017
• Hydrophilic surface: 148.098

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 1