COMGENEX-ZINC04420710

MMsINC code: MMs01138085

• Type: Neutral
• Formula: C₂₄H₃₁N₃O₃
• SMILES: O(CCNC(=O)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCCC1)C
• InChI: InChI=1/C24H31N3O3/c1-3-20(18-9-5-4-6-10-18)24(29)26-19-11-12-22(27-14-7-8-15-27)21(17-19)23(28)25-13-16-30-2/h4-6,9-12,17,20H,3,7-8,13-16H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=167.336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.53 g/mol
• logS: -4.90189
• SlogP: 3.7953
• Reactive groups: 0

Topological Properties

• Globularity: 0.0683172
• Sterimol/B1: 2.48668
• Sterimol/B2: 2.83018
• Sterimol/B3: 5.02614
• Sterimol/B4: 11.426
• Sterimol/L: 16.9556

Surface and Volume Properties

• Accessible surface: 726.083
• Positive charged surface: 551.763
• Negative charged surface: 174.32
• Volume: 417.875
• Hydrophobic surface: 630.378
• Hydrophilic surface: 95.705

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