PUBCHEM-ZINC06136176

MMsINC code: MMs03556516

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₃
• SMILES: O(CCNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NC1CCCCCC1)\C#N)C
• InChI: InChI=1/C24H30N4O3/c1-31-13-12-26-23(29)17-28-16-19(21-10-6-7-11-22(21)28)14-18(15-25)24(30)27-20-8-4-2-3-5-9-20/h6-7,10-11,14,16,20H,2-5,8-9,12-13,17H2,1H3,(H,26,29)(H,27,30)/b18-14-

Potential Energy
Epot(MMFF94)=91.4814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.529 g/mol
• logS: -4.90927
• SlogP: 3.41628
• Reactive groups: 0

Topological Properties

• Globularity: 0.103066
• Sterimol/B1: 2.36737
• Sterimol/B2: 3.96382
• Sterimol/B3: 5.8191
• Sterimol/B4: 10.9977
• Sterimol/L: 18.2469

Surface and Volume Properties

• Accessible surface: 750.313
• Positive charged surface: 528.49
• Negative charged surface: 217.264
• Volume: 423.125
• Hydrophobic surface: 604.468
• Hydrophilic surface: 145.845

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