ANALYTICONDISCOVERY-ZINC03838913

MMsINC code: MMs00026281

• Type: Neutral
• Formula: C₂₄H₃₇N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CC(NC(=O)NC2CCCCC2)C1)C(=O)c1n(ccc1)C)C(C)C)C
• InChI: InChI=1/C24H37N5O5/c1-15(2)20(23(32)34-4)27-21(30)19-13-17(26-24(33)25-16-9-6-5-7-10-16)14-29(19)22(31)18-11-8-12-28(18)3/h8,11-12,15-17,19-20H,5-7,9-10,13-14H2,1-4H3,(H,27,30)(H2,25,26,33)/t17-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=97.0637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.59 g/mol
• logS: -3.0622
• SlogP: 1.9131
• Reactive groups: 1

Topological Properties

• Globularity: 0.056121
• Sterimol/B1: 2.33899
• Sterimol/B2: 3.4902
• Sterimol/B3: 5.94297
• Sterimol/B4: 9.68062
• Sterimol/L: 21.6586

Surface and Volume Properties

• Accessible surface: 805.898
• Positive charged surface: 609.874
• Negative charged surface: 196.025
• Volume: 461
• Hydrophobic surface: 621.842
• Hydrophilic surface: 184.056

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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