PUBCHEM-ZINC06934312

MMsINC code: MMs03907406

• Type: Neutral
• Formula: C₂₄H₃₂N₂O₄
• SMILES: O=C1N(C2CCCCC2)C(=O)C2C1C(NC2(C(CC)C)C(O)=O)c1ccccc1C
• InChI: InChI=1/C24H32N2O4/c1-4-15(3)24(23(29)30)19-18(20(25-24)17-13-9-8-10-14(17)2)21(27)26(22(19)28)16-11-6-5-7-12-16/h8-10,13,15-16,18-20,25H,4-7,11-12H2,1-3H3,(H,29,30)/t15-,18-,19+,20-,24+/m0/s1

Potential Energy
Epot(MMFF94)=139.492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.53 g/mol
• logS: -4.57678
• SlogP: 3.53822
• Reactive groups: 0

Topological Properties

• Globularity: 0.219821
• Sterimol/B1: 2.86536
• Sterimol/B2: 3.04656
• Sterimol/B3: 5.95311
• Sterimol/B4: 8.1547
• Sterimol/L: 16.0613

Surface and Volume Properties

• Accessible surface: 635.107
• Positive charged surface: 434.687
• Negative charged surface: 200.419
• Volume: 399.5
• Hydrophobic surface: 492.34
• Hydrophilic surface: 142.767

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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