ASINEX-ZINC04365310

MMsINC code: MMs00327324

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₂
• SMILES: O(C(=O)Nc1ccccc1)C1C2CCCC1CCC2N1CCCCC1
• InChI: InChI=1/C21H30N2O2/c24-21(22-17-9-3-1-4-10-17)25-20-16-8-7-11-18(20)19(13-12-16)23-14-5-2-6-15-23/h1,3-4,9-10,16,18-20H,2,5-8,11-15H2,(H,22,24)/t16-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=66.3926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.483 g/mol
• logS: -4.08847
• SlogP: 4.6683
• Reactive groups: 0

Topological Properties

• Globularity: 0.11094
• Sterimol/B1: 3.63223
• Sterimol/B2: 3.77804
• Sterimol/B3: 4.38128
• Sterimol/B4: 6.37031
• Sterimol/L: 17.8152

Surface and Volume Properties

• Accessible surface: 609.889
• Positive charged surface: 449.088
• Negative charged surface: 160.801
• Volume: 349
• Hydrophobic surface: 564.451
• Hydrophilic surface: 45.438

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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