ENAMINE-ZINC07063504

MMsINC code: MMs01722207

• Type: Neutral
• Formula: C₂₂H₂₇NO₂
• SMILES: O(CC(=O)NC1CCCc2c1cccc2)c1ccccc1C(CC)C
• InChI: InChI=1/C22H27NO2/c1-3-16(2)18-11-6-7-14-21(18)25-15-22(24)23-20-13-8-10-17-9-4-5-12-19(17)20/h4-7,9,11-12,14,16,20H,3,8,10,13,15H2,1-2H3,(H,23,24)/t16-,20-/m1/s1

Potential Energy
Epot(MMFF94)=88.0725 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.463 g/mol
• logS: -5.98272
• SlogP: 4.86817
• Reactive groups: 0

Topological Properties

• Globularity: 0.110879
• Sterimol/B1: 2.19136
• Sterimol/B2: 2.35689
• Sterimol/B3: 6.61184
• Sterimol/B4: 8.13952
• Sterimol/L: 15.9074

Surface and Volume Properties

• Accessible surface: 639.78
• Positive charged surface: 421.456
• Negative charged surface: 218.324
• Volume: 355
• Hydrophobic surface: 558.51
• Hydrophilic surface: 81.27

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