PUBCHEM-ZINC06912748

MMsINC code: MMs03902093

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: OC(=O)CCNC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)Cc1ccccc1
• InChI: InChI=1/C23H25N3O4/c1-15-8-9-19-17(12-15)14-20(26(19)2)23(30)25-18(13-16-6-4-3-5-7-16)22(29)24-11-10-21(27)28/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,28)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=63.5183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.47 g/mol
• logS: -4.22146
• SlogP: 2.77789
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421958
• Sterimol/B1: 2.17892
• Sterimol/B2: 2.89317
• Sterimol/B3: 4.33937
• Sterimol/B4: 10.1833
• Sterimol/L: 20.1098

Surface and Volume Properties

• Accessible surface: 685.814
• Positive charged surface: 431.098
• Negative charged surface: 249.671
• Volume: 393.625
• Hydrophobic surface: 525.456
• Hydrophilic surface: 160.358

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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