CHEMBRIDGE-ZINC00455146

MMsINC code: MMs00620422

• Type: Neutral
• Formula: C₂₁H₂₅NO₂
• SMILES: Oc1ccccc1C(CC(=O)NC1CCCCC1)c1ccccc1
• InChI: InChI=1/C21H25NO2/c23-20-14-8-7-13-18(20)19(16-9-3-1-4-10-16)15-21(24)22-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,19,23H,2,5-6,11-12,15H2,(H,22,24)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=67.1105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.436 g/mol
• logS: -4.22605
• SlogP: 4.3631
• Reactive groups: 0

Topological Properties

• Globularity: 0.110007
• Sterimol/B1: 2.54393
• Sterimol/B2: 3.86777
• Sterimol/B3: 4.43103
• Sterimol/B4: 8.08227
• Sterimol/L: 16.446

Surface and Volume Properties

• Accessible surface: 595.657
• Positive charged surface: 403.586
• Negative charged surface: 192.071
• Volume: 334
• Hydrophobic surface: 526.632
• Hydrophilic surface: 69.025

Pharmacophoric Properties

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