MMsINC Database Search


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MMsINC code: MMs01712676

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

O=C(N)c1ccc[n+](c1)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H16N2O/c20-19(22)18-7-4-12-21(14-18)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H-,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2657 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -4.44276	SlogP: 3.0547	Reactive groups: 0

Topological Properties
Globularity: 0.0914702	Sterimol/B1: 2.57827	Sterimol/B2: 3.57803	Sterimol/B3: 5.03567
Sterimol/B4: 5.19355	Sterimol/L: 16.2365

Surface and Volume Properties
Accessible surface: 545.485	Positive charged surface: 307.075	Negative charged surface: 227.34	Volume: 293.75
Hydrophobic surface: 409.013	Hydrophilic surface: 136.472

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.