PUBCHEM-ZINC05979224

MMsINC code: MMs03474534

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: OC1=C(C(=O)c2ccncc2)C(N(CCCN(CC)CC)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C23H27N3O4/c1-3-25(4-2)13-6-14-26-20(17-7-5-8-18(27)15-17)19(22(29)23(26)30)21(28)16-9-11-24-12-10-16/h5,7-12,15,20,27,29H,3-4,6,13-14H2,1-2H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=80.324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.486 g/mol
• logS: -2.99659
• SlogP: 3.1929
• Reactive groups: 1

Topological Properties

• Globularity: 0.107894
• Sterimol/B1: 3.15999
• Sterimol/B2: 3.99383
• Sterimol/B3: 4.70784
• Sterimol/B4: 7.91634
• Sterimol/L: 17.7353

Surface and Volume Properties

• Accessible surface: 674.681
• Positive charged surface: 471.544
• Negative charged surface: 203.138
• Volume: 401.125
• Hydrophobic surface: 456.79
• Hydrophilic surface: 217.891

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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