MMsINC Database Search


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MMsINC code: MMs03346613

Type: Neutral
Formula: C₂₀H₁₉N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)C[n+]1ccc(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H19N2O2/c1-15-6-8-16(9-7-15)19-10-11-22(14-21-19)13-20(23)17-4-3-5-18(12-17)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)=91.5068 kcal/mol

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

Topological Properties
Globularity: 0.0383309	Sterimol/B1: 3.43385	Sterimol/B2: 3.5851	Sterimol/B3: 3.62911
Sterimol/B4: 4.8093	Sterimol/L: 20.1883

Surface and Volume Properties
Accessible surface: 602.265	Positive charged surface: 389.643	Negative charged surface: 207.311	Volume: 320.875
Hydrophobic surface: 514.066	Hydrophilic surface: 88.199

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.