ASINEX-ZINC01379678

MMsINC code: MMs00252245

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₃
• SMILES: O=C(C)c1ccc(NC(=O)C2N(CCC2)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1/C21H23N3O3/c1-15(25)17-9-11-18(12-10-17)23-20(26)19-8-5-13-24(19)21(27)22-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3,(H,22,27)(H,23,26)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=67.8348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.433 g/mol
• logS: -4.12732
• SlogP: 3.4683
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606087
• Sterimol/B1: 2.50052
• Sterimol/B2: 3.51556
• Sterimol/B3: 4.02594
• Sterimol/B4: 8.11497
• Sterimol/L: 19.7428

Surface and Volume Properties

• Accessible surface: 671.377
• Positive charged surface: 420.589
• Negative charged surface: 250.788
• Volume: 356.75
• Hydrophobic surface: 560.232
• Hydrophilic surface: 111.145

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