IBS-ZINC02406037

MMsINC code: MMs01853583

• Type: Ionized
• Formula: C₂₈H₃₀N₃O₄+
• SMILES: O(Cc1ccccc1)c1ccc(cc1)/C(/O)=C/1\C(N(CCC[NH+](C)C)C(=O)C\1=O)c1cccnc1
• InChI: InChI=1/C28H29N3O4/c1-30(2)16-7-17-31-25(22-10-6-15-29-18-22)24(27(33)28(31)34)26(32)21-11-13-23(14-12-21)35-19-20-8-4-3-5-9-20/h3-6,8-15,18,25,32H,7,16-17,19H2,1-2H3/p+1/b26-24+/t25-/m0/s1

Potential Energy
Epot(MMFF94)=100.856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.565 g/mol
• logS: -4.49801
• SlogP: 2.9788
• Reactive groups: 1

Topological Properties

• Globularity: 0.0466101
• Sterimol/B1: 2.3563
• Sterimol/B2: 3.8609
• Sterimol/B3: 4.17726
• Sterimol/B4: 9.988
• Sterimol/L: 23.7636

Surface and Volume Properties

• Accessible surface: 826.133
• Positive charged surface: 572.295
• Negative charged surface: 253.838
• Volume: 471.5
• Hydrophobic surface: 643.111
• Hydrophilic surface: 183.022

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1