PUBCHEM-ZINC05978844

MMsINC code: MMs03474175

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: O(CCC)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccncc1
• InChI: InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)20-19(21(27)16-8-10-24-11-9-16)22(28)23(29)26(20)13-12-25(2)3/h5-11,15,20,28H,4,12-14H2,1-3H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=95.4273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.486 g/mol
• logS: -3.08171
• SlogP: 3.1058
• Reactive groups: 1

Topological Properties

• Globularity: 0.154373
• Sterimol/B1: 4.35987
• Sterimol/B2: 4.58232
• Sterimol/B3: 5.54404
• Sterimol/B4: 10.0298
• Sterimol/L: 15.5466

Surface and Volume Properties

• Accessible surface: 699.707
• Positive charged surface: 521.948
• Negative charged surface: 177.759
• Volume: 398.375
• Hydrophobic surface: 546.326
• Hydrophilic surface: 153.381

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1