ENAMINE-ZINC03474638

MMsINC code: MMs01462954

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₃
• SMILES: O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C22H28N2O3/c1-4-17-15(3)21(16-10-6-8-12-19(16)23-17)22(26)27-13-20(25)24-18-11-7-5-9-14(18)2/h6,8,10,12,14,18H,4-5,7,9,11,13H2,1-3H3,(H,24,25)/t14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=81.8845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.477 g/mol
• logS: -4.87626
• SlogP: 3.95729
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543587
• Sterimol/B1: 2.35381
• Sterimol/B2: 2.39305
• Sterimol/B3: 5.64441
• Sterimol/B4: 8.92642
• Sterimol/L: 16.8983

Surface and Volume Properties

• Accessible surface: 666.295
• Positive charged surface: 431.842
• Negative charged surface: 229.275
• Volume: 368.75
• Hydrophobic surface: 549.6
• Hydrophilic surface: 116.695

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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