PUBCHEM-ZINC03871098

MMsINC code: MMs03080194

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅
• SMILES: O1C(C(=O)N(CCc2ccccc2)CCC)C(NC(=O)C)C(N)C=C1C(O)=O
• InChI: InChI=1/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=79.6612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.452 g/mol
• logS: -2.62367
• SlogP: 0.66697
• Reactive groups: 0

Topological Properties

• Globularity: 0.192895
• Sterimol/B1: 2.24651
• Sterimol/B2: 2.90587
• Sterimol/B3: 6.69952
• Sterimol/B4: 10.1216
• Sterimol/L: 16.6696

Surface and Volume Properties

• Accessible surface: 659.291
• Positive charged surface: 410.87
• Negative charged surface: 248.42
• Volume: 373.125
• Hydrophobic surface: 426.515
• Hydrophilic surface: 232.776

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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