PUBCHEM-ZINC03679345

MMsINC code: MMs03040532

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(CCC(C)C)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
• InChI: InChI=1/C24H28N2O4/c1-14(2)10-11-30-20-9-8-15(12-21(20)29-3)22-23-17(13-19(26-22)24(27)28)16-6-4-5-7-18(16)25-23/h4-9,12,14,19,22,25-26H,10-11,13H2,1-3H3,(H,27,28)/t19-,22+/m0/s1

Potential Energy
Epot(MMFF94)=112.086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -5.17599
• SlogP: 4.38517
• Reactive groups: 0

Topological Properties

• Globularity: 0.146362
• Sterimol/B1: 2.79097
• Sterimol/B2: 5.44819
• Sterimol/B3: 5.51406
• Sterimol/B4: 7.66467
• Sterimol/L: 17.7011

Surface and Volume Properties

• Accessible surface: 712.559
• Positive charged surface: 499.106
• Negative charged surface: 208.35
• Volume: 400
• Hydrophobic surface: 546.676
• Hydrophilic surface: 165.883

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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