ASINEX-ZINC04520569

MMsINC code: MMs00348225

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₂
• SMILES: O=C1NC(CCCCCC(=O)Nc2ccccc2-c2ccccc2)C(N1)C
• InChI: InChI=1/C22H27N3O2/c1-16-19(25-22(27)23-16)13-6-3-7-15-21(26)24-20-14-9-8-12-18(20)17-10-4-2-5-11-17/h2,4-5,8-12,14,16,19H,3,6-7,13,15H2,1H3,(H,24,26)(H2,23,25,27)/t16-,19+/m1/s1

Potential Energy
Epot(MMFF94)=73.7878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.477 g/mol
• logS: -5.50564
• SlogP: 4.3125
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352519
• Sterimol/B1: 2.38409
• Sterimol/B2: 4.6788
• Sterimol/B3: 5.82415
• Sterimol/B4: 7.41174
• Sterimol/L: 18.7576

Surface and Volume Properties

• Accessible surface: 681.862
• Positive charged surface: 446.658
• Negative charged surface: 231.508
• Volume: 371
• Hydrophobic surface: 524.505
• Hydrophilic surface: 157.357

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1