ENAMINE-ZINC05938331

MMsINC code: MMs01647369

• Type: Neutral
• Formula: C₂₁H₂₅N₂O₃+
• SMILES: O1c2cc(ccc2OC1)CNC(=O)C([NH2+]C1CCCc2c1cccc2)C
• InChI: InChI=1/C21H24N2O3/c1-14(23-18-8-4-6-16-5-2-3-7-17(16)18)21(24)22-12-15-9-10-19-20(11-15)26-13-25-19/h2-3,5,7,9-11,14,18,23H,4,6,8,12-13H2,1H3,(H,22,24)/p+1/t14-,18+/m1/s1

Potential Energy
Epot(MMFF94)=55.6608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.442 g/mol
• logS: -4.22463
• SlogP: 2.42287
• Reactive groups: 0

Topological Properties

• Globularity: 0.128312
• Sterimol/B1: 2.16437
• Sterimol/B2: 3.4626
• Sterimol/B3: 6.46938
• Sterimol/B4: 7.83154
• Sterimol/L: 17.347

Surface and Volume Properties

• Accessible surface: 643.712
• Positive charged surface: 437.308
• Negative charged surface: 206.404
• Volume: 355.25
• Hydrophobic surface: 526.843
• Hydrophilic surface: 116.869

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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