ENAMINE-ZINC03283739

MMsINC code: MMs01349412

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₂
• SMILES: Oc1ccc(N2CCN(CC2)CC(=O)NC2CCCc3c2cccc3)cc1
• InChI: InChI=1/C22H27N3O2/c26-19-10-8-18(9-11-19)25-14-12-24(13-15-25)16-22(27)23-21-7-3-5-17-4-1-2-6-20(17)21/h1-2,4,6,8-11,21,26H,3,5,7,12-16H2,(H,23,27)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=167.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.477 g/mol
• logS: -3.8384
• SlogP: 2.80347
• Reactive groups: 0

Topological Properties

• Globularity: 0.0356159
• Sterimol/B1: 2.50317
• Sterimol/B2: 3.00044
• Sterimol/B3: 4.34924
• Sterimol/B4: 7.76138
• Sterimol/L: 19.3068

Surface and Volume Properties

• Accessible surface: 642.981
• Positive charged surface: 448.787
• Negative charged surface: 194.194
• Volume: 365.5
• Hydrophobic surface: 541.904
• Hydrophilic surface: 101.077

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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