MMsINC Database Search


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MMsINC code: MMs03912876

Type: Neutral
Formula: C₂₀H₁₉N₂O+

SMILES:

OC1(N2C(=[N+](C1)Cc1ccccc1)C=CC=C2)c1ccccc1

InChI:

InChI=1/C20H19N2O/c23-20(18-11-5-2-6-12-18)16-21(15-17-9-3-1-4-10-17)19-13-7-8-14-22(19)20/h1-14,23H,15-16H2/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9738 kcal/mol

Physical Properties
Molecular Weight: 303.385 g/mol	logS: -4.0868	SlogP: 3.4199	Reactive groups: 0

Topological Properties
Globularity: 0.286401	Sterimol/B1: 3.05784	Sterimol/B2: 3.34659	Sterimol/B3: 5.46824
Sterimol/B4: 7.87096	Sterimol/L: 12.1933

Surface and Volume Properties
Accessible surface: 539.063	Positive charged surface: 328.72	Negative charged surface: 210.344	Volume: 309.375
Hydrophobic surface: 488.399	Hydrophilic surface: 50.664

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

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Ions/Tautomers related molecules: no related molecules available.