PUBCHEM-ZINC00479422

MMsINC code: MMs02689141

• Type: Neutral
• Formula: C₁₉H₂₅NO₂
• SMILES: O(CC)c1ccc(cc1)C(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1/C19H25NO2/c1-2-22-17-5-3-14(4-6-17)19(21)20-18-15-8-12-7-13(10-15)11-16(18)9-12/h3-6,12-13,15-16,18H,2,7-11H2,1H3,(H,20,21)/t12-,13+,15-,16+,18-

Potential Energy
Epot(MMFF94)=63.2586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.414 g/mol
• logS: -4.60964
• SlogP: 3.6398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588258
• Sterimol/B1: 2.9709
• Sterimol/B2: 3.89031
• Sterimol/B3: 3.99032
• Sterimol/B4: 5.81629
• Sterimol/L: 17.0217

Surface and Volume Properties

• Accessible surface: 550.15
• Positive charged surface: 395.534
• Negative charged surface: 154.617
• Volume: 303.625
• Hydrophobic surface: 488.935
• Hydrophilic surface: 61.215

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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