MMsINC Database Search


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MMsINC code: MMs00614471

Type: Neutral
Formula: C₂₀H₁₈N₃O₂+

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1cc[n+](cc1)Cc1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-19-8-6-16(7-9-19)14-21-22-20(25)18-10-12-23(13-11-18)15-17-4-2-1-3-5-17/h1-14,25H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.132 kcal/mol

Physical Properties
Molecular Weight: 332.383 g/mol	logS: -3.55558	SlogP: 2.7583	Reactive groups: 0

Topological Properties
Globularity: 0.0447958	Sterimol/B1: 2.35633	Sterimol/B2: 3.4194	Sterimol/B3: 5.56263
Sterimol/B4: 5.74845	Sterimol/L: 19.9016

Surface and Volume Properties
Accessible surface: 624.909	Positive charged surface: 379.235	Negative charged surface: 245.674	Volume: 329.75
Hydrophobic surface: 464.23	Hydrophilic surface: 160.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.