MMsINC Database Search


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MMsINC code: MMs03244681

Type: Neutral
Formula: C₁₇H₁₄NO₂+

SMILES:

O=C1c2c(cccc2)C(=O)C1=Cc1cc[n+](cc1)CC

InChI:

InChI=1/C17H14NO2/c1-2-18-9-7-12(8-10-18)11-15-16(19)13-5-3-4-6-14(13)17(15)20/h3-11H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3359 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -3.36554	SlogP: 2.723	Reactive groups: 1

Topological Properties
Globularity: 0.0328819	Sterimol/B1: 2.46275	Sterimol/B2: 2.78376	Sterimol/B3: 3.78256
Sterimol/B4: 6.22747	Sterimol/L: 15.6247

Surface and Volume Properties
Accessible surface: 495.543	Positive charged surface: 315.44	Negative charged surface: 180.103	Volume: 260.625
Hydrophobic surface: 373.107	Hydrophilic surface: 122.436

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.