ANALYTICONDISCOVERY-ZINC03839143

MMsINC code: MMs00026411

• Type: Neutral
• Formula: C₂₄H₃₇N₅O₄
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C1N(CCC1NC(=O)NC(C)C)C(=O)CC(C)(C)C
• InChI: InChI=1/C24H37N5O4/c1-15(2)26-23(33)28-17-11-12-29(19(30)14-24(3,4)5)20(17)22(32)27-18(21(25)31)13-16-9-7-6-8-10-16/h6-10,15,17-18,20H,11-14H2,1-5H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=89.7606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.591 g/mol
• logS: -4.71123
• SlogP: 1.31247
• Reactive groups: 1

Topological Properties

• Globularity: 0.090734
• Sterimol/B1: 2.36172
• Sterimol/B2: 3.939
• Sterimol/B3: 6.09605
• Sterimol/B4: 9.06072
• Sterimol/L: 17.9462

Surface and Volume Properties

• Accessible surface: 733.239
• Positive charged surface: 503.612
• Negative charged surface: 229.627
• Volume: 458.625
• Hydrophobic surface: 489.351
• Hydrophilic surface: 243.888

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0