PUBCHEM-ZINC05593516

MMsINC code: MMs03317342

• Type: Ionized
• Formula: C₂₁H₂₃N₂O₄-
• SMILES: O=C1N(c2cc(ccc2N2CCCCCC2)C(=O)[O-])C(=O)C2C1CC=CC2
• InChI: InChI=1/C21H24N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,9-10,13,15-16H,1-2,5-8,11-12H2,(H,26,27)/p-1/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=84.9875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.425 g/mol
• logS: -3.06177
• SlogP: 1.8861
• Reactive groups: 0

Topological Properties

• Globularity: 0.162479
• Sterimol/B1: 3.64705
• Sterimol/B2: 3.97611
• Sterimol/B3: 4.96482
• Sterimol/B4: 8.95762
• Sterimol/L: 13.5535

Surface and Volume Properties

• Accessible surface: 577.775
• Positive charged surface: 362.285
• Negative charged surface: 215.49
• Volume: 351
• Hydrophobic surface: 402.159
• Hydrophilic surface: 175.616

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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