COMGENEX-ZINC00750433

MMsINC code: MMs01127684

• Type: Neutral
• Formula: C₂₅H₃₇N₃O₃
• SMILES: O1CCCC1CNC(=O)c1cc(NC(=O)C2CCCCC2)ccc1N1CCC(CC1)C
• InChI: InChI=1/C25H37N3O3/c1-18-11-13-28(14-12-18)23-10-9-20(27-24(29)19-6-3-2-4-7-19)16-22(23)25(30)26-17-21-8-5-15-31-21/h9-10,16,18-19,21H,2-8,11-15,17H2,1H3,(H,26,30)(H,27,29)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=138.885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.589 g/mol
• logS: -5.47942
• SlogP: 4.3505
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481571
• Sterimol/B1: 2.27718
• Sterimol/B2: 3.34757
• Sterimol/B3: 3.92825
• Sterimol/B4: 13.0051
• Sterimol/L: 18.655

Surface and Volume Properties

• Accessible surface: 771.49
• Positive charged surface: 612.753
• Negative charged surface: 158.736
• Volume: 438.5
• Hydrophobic surface: 669.976
• Hydrophilic surface: 101.514

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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