MMsINC Database Search


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MMsINC code: MMs02431209

Type: Neutral
Formula: C₂₀H₁₉N₂O+

SMILES:

O=C(Nc1ccc(cc1)\C=C/c1[n+](c2c(cc1)cccc2)C)C

InChI:

InChI=1/C20H18N2O/c1-15(23)21-18-11-7-16(8-12-18)9-13-19-14-10-17-5-3-4-6-20(17)22(19)2/h3-14H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.751 kcal/mol

Physical Properties
Molecular Weight: 303.385 g/mol	logS: -4.45269	SlogP: 4.1523	Reactive groups: 0

Topological Properties
Globularity: 0.242176	Sterimol/B1: 3.69876	Sterimol/B2: 4.22298	Sterimol/B3: 4.66429
Sterimol/B4: 7.6373	Sterimol/L: 12.4988

Surface and Volume Properties
Accessible surface: 537.639	Positive charged surface: 337.604	Negative charged surface: 197.682	Volume: 306
Hydrophobic surface: 462.078	Hydrophilic surface: 75.561

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.