NCID-ZINC05813167

MMsINC code: MMs02501998

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₃
• SMILES: OC1NC(=O)C2(CC1(CC(C2)(C(=O)Nc1ccccc1)C)C)C
• InChI: InChI=1/C18H24N2O3/c1-16(13(21)19-12-7-5-4-6-8-12)9-17(2)11-18(3,10-16)15(23)20-14(17)22/h4-8,14,22H,9-11H2,1-3H3,(H,19,21)(H,20,23)/t14-,16+,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=88.4119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.401 g/mol
• logS: -2.53532
• SlogP: 2.2761
• Reactive groups: 0

Topological Properties

• Globularity: 0.1284
• Sterimol/B1: 2.39592
• Sterimol/B2: 2.43062
• Sterimol/B3: 5.27853
• Sterimol/B4: 7.18697
• Sterimol/L: 15.3556

Surface and Volume Properties

• Accessible surface: 531.078
• Positive charged surface: 341.366
• Negative charged surface: 189.712
• Volume: 307.375
• Hydrophobic surface: 371.117
• Hydrophilic surface: 159.961

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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