MMsINC Database Search


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MMsINC code: MMs03346277

Type: Neutral
Formula: C₂₀H₁₉N₂O₂+

SMILES:

O(C)c1ccccc1-c1nc[n+](cc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H19N2O2/c1-15-7-9-16(10-8-15)19(23)13-22-12-11-18(21-14-22)17-5-3-4-6-20(17)24-2/h3-12,14H,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.296 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -5.17609	SlogP: 3.50242	Reactive groups: 0

Topological Properties
Globularity: 0.0388568	Sterimol/B1: 3.6154	Sterimol/B2: 3.64226	Sterimol/B3: 4.67042
Sterimol/B4: 4.95276	Sterimol/L: 19.2453

Surface and Volume Properties
Accessible surface: 598.904	Positive charged surface: 395.792	Negative charged surface: 198.06	Volume: 321.125
Hydrophobic surface: 524.427	Hydrophilic surface: 74.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.