PUBCHEM-ZINC00788073

MMsINC code: MMs02738244

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₃
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1cc(C)c(cc1)C
• InChI: InChI=1/C21H24N2O3/c1-15-10-11-18(13-16(15)2)22-20(24)19-9-6-12-23(19)21(25)26-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3,(H,22,24)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=81.1518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.434 g/mol
• logS: -4.99849
• SlogP: 4.30954
• Reactive groups: 0

Topological Properties

• Globularity: 0.073349
• Sterimol/B1: 2.44977
• Sterimol/B2: 2.93783
• Sterimol/B3: 5.20765
• Sterimol/B4: 8.08405
• Sterimol/L: 18.7446

Surface and Volume Properties

• Accessible surface: 661.35
• Positive charged surface: 427.644
• Negative charged surface: 233.706
• Volume: 353
• Hydrophobic surface: 598.567
• Hydrophilic surface: 62.783

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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