PUBCHEM-ZINC05408605

MMsINC code: MMs03259356

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: O(CC)c1cc(ccc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1cccnc1
• InChI: InChI=1/C23H27N3O4/c1-4-30-18-10-5-8-16(14-18)21(27)19-20(17-9-6-11-24-15-17)26(23(29)22(19)28)13-7-12-25(2)3/h5-6,8-11,14-15,20,28H,4,7,12-13H2,1-3H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=94.1955 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: 0.0742105
• Sterimol/B1: 4.14006
• Sterimol/B2: 4.50221
• Sterimol/B3: 4.76988
• Sterimol/B4: 6.2533
• Sterimol/L: 20.4277

Surface and Volume Properties

• Accessible surface: 705.467
• Positive charged surface: 507.276
• Negative charged surface: 198.191
• Volume: 402.5
• Hydrophobic surface: 551.755
• Hydrophilic surface: 153.712

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