PUBCHEM-ZINC00702980

MMsINC code: MMs02731315

• Type: Neutral
• Formula: C₂₈H₂₇N₃O₄
• SMILES: o1c2c(cc1C(=O)C=1C(N(CCCn3ccnc3)C(=O)C=1O)c1ccc(cc1)C(C)C)cccc2
• InChI: InChI=1/C28H27N3O4/c1-18(2)19-8-10-20(11-9-19)25-24(26(32)23-16-21-6-3-4-7-22(21)35-23)27(33)28(34)31(25)14-5-13-30-15-12-29-17-30/h3-4,6-12,15-18,25,33H,5,13-14H2,1-2H3/t25-/m1/s1

Potential Energy
Epot(MMFF94)=82.5705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.541 g/mol
• logS: -7.45955
• SlogP: 5.7832
• Reactive groups: 1

Topological Properties

• Globularity: 0.121681
• Sterimol/B1: 2.39949
• Sterimol/B2: 4.20819
• Sterimol/B3: 5.26421
• Sterimol/B4: 10.1084
• Sterimol/L: 19.4308

Surface and Volume Properties

• Accessible surface: 741.524
• Positive charged surface: 477.709
• Negative charged surface: 257.998
• Volume: 454.875
• Hydrophobic surface: 561.357
• Hydrophilic surface: 180.167

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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