ENAMINE-ZINC05291345

MMsINC code: MMs01607179

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)NC(=O)NCC(C)C
• InChI: InChI=1/C22H27N3O4/c1-14(2)12-23-22(28)25-19(26)13-29-21(27)20-15-8-4-3-5-10-17(15)24-18-11-7-6-9-16(18)20/h6-7,9,11,14H,3-5,8,10,12-13H2,1-2H3,(H2,23,25,26,28)

Potential Energy
Epot(MMFF94)=84.6363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -5.09103
• SlogP: 3.14224
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360186
• Sterimol/B1: 2.20797
• Sterimol/B2: 4.94573
• Sterimol/B3: 5.11346
• Sterimol/B4: 7.7136
• Sterimol/L: 19.8592

Surface and Volume Properties

• Accessible surface: 704.963
• Positive charged surface: 463.197
• Negative charged surface: 236.354
• Volume: 383.125
• Hydrophobic surface: 518.178
• Hydrophilic surface: 186.785

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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