PUBCHEM-ZINC03648669

MMsINC code: MMs03033464

• Type: Ionized
• Formula: C₂₇H₂₇N₄O₄+
• SMILES: O(C)c1cc2c3c4c(c5c6c(n(c5c3n(c2cc1)CC(O)C[NH+](C)C)C)cccc6)C(=O)NC4=O
• InChI: InChI=1/C27H26N4O4/c1-29(2)12-14(32)13-31-19-10-9-15(35-4)11-17(19)21-23-22(26(33)28-27(23)34)20-16-7-5-6-8-18(16)30(3)24(20)25(21)31/h5-11,14,32H,12-13H2,1-4H3,(H,28,33,34)/p+1/t14-/m0/s1

Potential Energy
Epot(MMFF94)=88.7726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.537 g/mol
• logS: -5.82324
• SlogP: 2.4626
• Reactive groups: 0

Topological Properties

• Globularity: 0.187037
• Sterimol/B1: 2.25424
• Sterimol/B2: 6.88695
• Sterimol/B3: 7.01178
• Sterimol/B4: 7.2582
• Sterimol/L: 16.9554

Surface and Volume Properties

• Accessible surface: 730.99
• Positive charged surface: 521.747
• Negative charged surface: 190.306
• Volume: 443.25
• Hydrophobic surface: 533.001
• Hydrophilic surface: 197.989

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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: 0