ANALYTICONDISCOVERY-ZINC03839151

MMsINC code: MMs00026416

• Type: Neutral
• Formula: C₂₄H₃₅N₅O₄
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C1N(CCC1NC(=O)NCC=C)C(=O)CC(C)(C)C
• InChI: InChI=1/C24H35N5O4/c1-5-12-26-23(33)28-17-11-13-29(19(30)15-24(2,3)4)20(17)22(32)27-18(21(25)31)14-16-9-7-6-8-10-16/h5-10,17-18,20H,1,11-15H2,2-4H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=86.7247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.575 g/mol
• logS: -4.55304
• SlogP: 1.09007
• Reactive groups: 1

Topological Properties

• Globularity: 0.093845
• Sterimol/B1: 3.80972
• Sterimol/B2: 4.35283
• Sterimol/B3: 6.37647
• Sterimol/B4: 6.73674
• Sterimol/L: 18.223

Surface and Volume Properties

• Accessible surface: 738.939
• Positive charged surface: 488.793
• Negative charged surface: 250.146
• Volume: 458
• Hydrophobic surface: 471.543
• Hydrophilic surface: 267.396

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