PUBCHEM-ZINC05979232

MMsINC code: MMs03474564

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: Oc1cc(ccc1)C1N(CCCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
• 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/h5,7-12,15,19-20,27H,3-4,6,13-14H2,1-2H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=74.9134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.486 g/mol
• logS: -2.89493
• SlogP: 2.5661
• Reactive groups: 0

Topological Properties

• Globularity: 0.143538
• Sterimol/B1: 3.51948
• Sterimol/B2: 5.63567
• Sterimol/B3: 6.44124
• Sterimol/B4: 7.21466
• Sterimol/L: 17.4416

Surface and Volume Properties

• Accessible surface: 708.966
• Positive charged surface: 466.555
• Negative charged surface: 242.411
• Volume: 401.625
• Hydrophobic surface: 500.498
• Hydrophilic surface: 208.468

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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