ASINEX-ZINC01379393

MMsINC code: MMs00252030

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₂
• SMILES: O=C(Nc1ccc(cc1)C)C1N(CCC1)C(=O)NCc1ccccc1
• InChI: InChI=1/C20H23N3O2/c1-15-9-11-17(12-10-15)22-19(24)18-8-5-13-23(18)20(25)21-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,21,25)(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=73.5748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.423 g/mol
• logS: -4.28897
• SlogP: 3.57412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638715
• Sterimol/B1: 2.40939
• Sterimol/B2: 3.36082
• Sterimol/B3: 4.05808
• Sterimol/B4: 8.92354
• Sterimol/L: 18.6508

Surface and Volume Properties

• Accessible surface: 650.393
• Positive charged surface: 419.834
• Negative charged surface: 230.559
• Volume: 339.375
• Hydrophobic surface: 588.392
• Hydrophilic surface: 62.001

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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