ASINEX-ZINC04694531

MMsINC code: MMs00360347

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₂
• SMILES: O=C(NC12CC3CC(C1)CC(C2)C3)C1N(CCC1)C(=O)Nc1ccccc1
• InChI: InChI=1/C22H29N3O2/c26-20(24-22-12-15-9-16(13-22)11-17(10-15)14-22)19-7-4-8-25(19)21(27)23-18-5-2-1-3-6-18/h1-3,5-6,15-17,19H,4,7-14H2,(H,23,27)(H,24,26)/t15-,16+,17-,19-,22-/m1/s1

Potential Energy
Epot(MMFF94)=94.5285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.493 g/mol
• logS: -4.87363
• SlogP: 3.7679
• Reactive groups: 0

Topological Properties

• Globularity: 0.0984685
• Sterimol/B1: 2.49253
• Sterimol/B2: 3.51816
• Sterimol/B3: 4.31306
• Sterimol/B4: 10.0173
• Sterimol/L: 15.2638

Surface and Volume Properties

• Accessible surface: 624.296
• Positive charged surface: 470.801
• Negative charged surface: 153.495
• Volume: 359.875
• Hydrophobic surface: 585.123
• Hydrophilic surface: 39.173

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