ANALYTICONDISCOVERY-ZINC03839306

MMsINC code: MMs00026503

• Type: Neutral
• Formula: C₂₃H₃₁N₅O₄
• SMILES: O=C1N2C(CC(NC(=O)C3CCCCC3)C2)C(=O)NC2C1N(CC2)C(=O)c1n(ccc1)C
• InChI: InChI=1/C23H31N5O4/c1-26-10-5-8-17(26)22(31)27-11-9-16-19(27)23(32)28-13-15(12-18(28)21(30)25-16)24-20(29)14-6-3-2-4-7-14/h5,8,10,14-16,18-19H,2-4,6-7,9,11-13H2,1H3,(H,24,29)(H,25,30)/t15-,16-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=177.177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.532 g/mol
• logS: -3.03147
• SlogP: 0.7632
• Reactive groups: 0

Topological Properties

• Globularity: 0.0280852
• Sterimol/B1: 2.41122
• Sterimol/B2: 2.67831
• Sterimol/B3: 3.98783
• Sterimol/B4: 10.0042
• Sterimol/L: 20.7455

Surface and Volume Properties

• Accessible surface: 709.241
• Positive charged surface: 529.185
• Negative charged surface: 180.056
• Volume: 414.375
• Hydrophobic surface: 560.932
• Hydrophilic surface: 148.309

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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