MMsINC Database Search


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MMsINC code: MMs02123397

Type: Neutral
Formula: C₂₀H₁₉N₂O₂+

SMILES:

O(c1cc(ccc1)C(=O)NCc1cc[n+](cc1)C)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-22-12-10-16(11-13-22)15-21-20(23)17-6-5-9-19(14-17)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2402 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -3.6931	SlogP: 3.859	Reactive groups: 0

Topological Properties
Globularity: 0.0512674	Sterimol/B1: 2.57303	Sterimol/B2: 4.27155	Sterimol/B3: 4.60366
Sterimol/B4: 4.78421	Sterimol/L: 19.4403

Surface and Volume Properties
Accessible surface: 615.744	Positive charged surface: 411.096	Negative charged surface: 204.648	Volume: 319.25
Hydrophobic surface: 506.483	Hydrophilic surface: 109.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.