MMsINC Database Search


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MMsINC code: MMs02509605

Type: Neutral
Formula: C₁₆H₁₅N₂O₂+

SMILES:

OC(=O)CNc1c2c([n+](c3c1cccc3)C)cccc2

InChI:

InChI=1/C16H14N2O2/c1-18-13-8-4-2-6-11(13)16(17-10-15(19)20)12-7-3-5-9-14(12)18/h2-9H,10H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.82 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -3.48202	SlogP: 2.6732	Reactive groups: 0

Topological Properties
Globularity: 0.0517475	Sterimol/B1: 2.64293	Sterimol/B2: 3.02067	Sterimol/B3: 5.90002
Sterimol/B4: 6.20556	Sterimol/L: 12.945

Surface and Volume Properties
Accessible surface: 473.822	Positive charged surface: 288.51	Negative charged surface: 177.245	Volume: 256
Hydrophobic surface: 322.89	Hydrophilic surface: 150.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs02509606
NCID-ZINC05884113