MMsINC Database Search


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MMsINC code: MMs02327421

Type: Neutral
Formula: C₂₀H₁₉N₂O+

SMILES:

O=C(Nc1cc[n+](cc1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18N2O/c1-22-14-12-18(13-15-22)21-20(23)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,19H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.842 kcal/mol

Physical Properties
Molecular Weight: 303.385 g/mol	logS: -3.67028	SlogP: 3.6409	Reactive groups: 0

Topological Properties
Globularity: 0.109998	Sterimol/B1: 3.81213	Sterimol/B2: 4.10117	Sterimol/B3: 4.8131
Sterimol/B4: 6.75374	Sterimol/L: 14.4739

Surface and Volume Properties
Accessible surface: 571.226	Positive charged surface: 383.261	Negative charged surface: 187.965	Volume: 309.875
Hydrophobic surface: 490.55	Hydrophilic surface: 80.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.