ENAMINE-ZINC04468640

MMsINC code: MMs01539438

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₃
• SMILES: O=C1N(CC(=O)NC2C3CC4CC2CC(C3)C4)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C24H29N3O3/c28-20(25-21-17-9-14-8-15(11-17)12-18(21)10-14)13-27-22(29)24(26-23(27)30)7-3-5-16-4-1-2-6-19(16)24/h1-2,4,6,14-15,17-18,21H,3,5,7-13H2,(H,25,28)(H,26,30)/t14-,15+,17-,18+,21-,24-/m1/s1

Potential Energy
Epot(MMFF94)=60.226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.514 g/mol
• logS: -5.57686
• SlogP: 3.02237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554808
• Sterimol/B1: 3.17759
• Sterimol/B2: 3.49947
• Sterimol/B3: 4.73519
• Sterimol/B4: 6.89437
• Sterimol/L: 18.4041

Surface and Volume Properties

• Accessible surface: 649.299
• Positive charged surface: 443.123
• Negative charged surface: 206.176
• Volume: 387.875
• Hydrophobic surface: 536.144
• Hydrophilic surface: 113.155

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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