ENAMINE-ZINC06114252

MMsINC code: MMs01658056

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₄
• SMILES: O=C1N(CCC1)Cc1ccc(cc1)C(OCC(=O)NC1C2CC3CC1CC(C2)C3)=O
• InChI: InChI=1/C24H30N2O4/c27-21(25-23-19-9-16-8-17(11-19)12-20(23)10-16)14-30-24(29)18-5-3-15(4-6-18)13-26-7-1-2-22(26)28/h3-6,16-17,19-20,23H,1-2,7-14H2,(H,25,27)/t16-,17+,19-,20+,23-

Potential Energy
Epot(MMFF94)=73.2414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.514 g/mol
• logS: -4.91289
• SlogP: 3.1731
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437362
• Sterimol/B1: 2.61361
• Sterimol/B2: 3.95386
• Sterimol/B3: 3.97106
• Sterimol/B4: 6.87562
• Sterimol/L: 20.6913

Surface and Volume Properties

• Accessible surface: 697.83
• Positive charged surface: 504.929
• Negative charged surface: 192.901
• Volume: 396.5
• Hydrophobic surface: 579.559
• Hydrophilic surface: 118.271

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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