ENAMINE-ZINC02764782

MMsINC code: MMs01287407

• Type: Neutral
• Formula: C₂₀H₂₃NO₂
• SMILES: O(C(C(=O)NC1CCCc2c1cccc2)C)c1cc(ccc1)C
• InChI: InChI=1/C20H23NO2/c1-14-7-5-10-17(13-14)23-15(2)20(22)21-19-12-6-9-16-8-3-4-11-18(16)19/h3-5,7-8,10-11,13,15,19H,6,9,12H2,1-2H3,(H,21,22)/t15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=85.3117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.409 g/mol
• logS: -5.07772
• SlogP: 4.05159
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665171
• Sterimol/B1: 2.47122
• Sterimol/B2: 2.93083
• Sterimol/B3: 4.69323
• Sterimol/B4: 6.68684
• Sterimol/L: 16.4885

Surface and Volume Properties

• Accessible surface: 580.048
• Positive charged surface: 365.218
• Negative charged surface: 214.83
• Volume: 318.625
• Hydrophobic surface: 522.377
• Hydrophilic surface: 57.671

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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