ASINEX-ZINC01341890

MMsINC code: MMs00240175

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₂
• SMILES: O=C(NCc1ccccc1)C1N(CCC1)C(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C20H23N3O2/c1-15-7-5-10-17(13-15)22-20(25)23-12-6-11-18(23)19(24)21-14-16-8-3-2-4-9-16/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=76.4843 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: 0.0552481
• Sterimol/B1: 2.11177
• Sterimol/B2: 2.41188
• Sterimol/B3: 4.4866
• Sterimol/B4: 10.1242
• Sterimol/L: 17.5307

Surface and Volume Properties

• Accessible surface: 637.382
• Positive charged surface: 416.853
• Negative charged surface: 220.529
• Volume: 338.625
• Hydrophobic surface: 577.694
• Hydrophilic surface: 59.688

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