ENAMINE-ZINC06154614

MMsINC code: MMs01658949

• Type: Neutral
• Formula: C₁₇H₂₂N₃O₃+
• SMILES: O(C(=O)C1CCC[NH+](C1)CC(=O)Nc1ccccc1C#N)CC
• InChI: InChI=1/C17H21N3O3/c1-2-23-17(22)14-7-5-9-20(11-14)12-16(21)19-15-8-4-3-6-13(15)10-18/h3-4,6,8,14H,2,5,7,9,11-12H2,1H3,(H,19,21)/p+1/t14-/m1/s1

Potential Energy
Epot(MMFF94)=45.3754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.381 g/mol
• logS: -2.85564
• SlogP: 0.354784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636594
• Sterimol/B1: 2.187
• Sterimol/B2: 3.55269
• Sterimol/B3: 4.53046
• Sterimol/B4: 7.364
• Sterimol/L: 17.6299

Surface and Volume Properties

• Accessible surface: 600.236
• Positive charged surface: 409.511
• Negative charged surface: 190.725
• Volume: 312.75
• Hydrophobic surface: 427.294
• Hydrophilic surface: 172.942

Pharmacophoric Properties

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