MMsINC Database Search


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MMsINC code: MMs01985323

Type: Neutral
Formula: C₂₀H₁₅N₂O+

SMILES:

O=C(C[n+]1c2c(ccc3c2nccc3)ccc1)c1ccccc1

InChI:

InChI=1/C20H15N2O/c23-18(15-6-2-1-3-7-15)14-22-13-5-9-17-11-10-16-8-4-12-21-19(16)20(17)22/h1-13H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.475 kcal/mol

Physical Properties
Molecular Weight: 299.353 g/mol	logS: -4.53083	SlogP: 3.8248	Reactive groups: 0

Topological Properties
Globularity: 0.095596	Sterimol/B1: 3.58446	Sterimol/B2: 3.77241	Sterimol/B3: 5.57851
Sterimol/B4: 5.98592	Sterimol/L: 14.3954

Surface and Volume Properties
Accessible surface: 512.96	Positive charged surface: 301.851	Negative charged surface: 200.361	Volume: 293.625
Hydrophobic surface: 465.159	Hydrophilic surface: 47.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.