CHEMDIV-ZINC00218627

MMsINC code: MMs00842641

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₂
• SMILES: O=C1N(C(C)c2ccccc2)C(CC1)(C(=O)NC1CCCCCC1)C
• InChI: InChI=1/C21H30N2O2/c1-16(17-10-6-5-7-11-17)23-19(24)14-15-21(23,2)20(25)22-18-12-8-3-4-9-13-18/h5-7,10-11,16,18H,3-4,8-9,12-15H2,1-2H3,(H,22,25)/t16-,21-/m0/s1

Potential Energy
Epot(MMFF94)=87.4016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.483 g/mol
• logS: -4.4709
• SlogP: 4.0632
• Reactive groups: 0

Topological Properties

• Globularity: 0.119488
• Sterimol/B1: 2.47099
• Sterimol/B2: 3.96635
• Sterimol/B3: 4.35334
• Sterimol/B4: 6.7974
• Sterimol/L: 16.8088

Surface and Volume Properties

• Accessible surface: 585.463
• Positive charged surface: 383.261
• Negative charged surface: 202.202
• Volume: 353.875
• Hydrophobic surface: 513.027
• Hydrophilic surface: 72.436

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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