MMsINC Database Search


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MMsINC code: MMs02304371

Type: Neutral
Formula: C₁₅H₁₃N₂O₂+

SMILES:

O=C1N(CC[n+]2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H13N2O2/c18-14-12-6-2-3-7-13(12)15(19)17(14)11-10-16-8-4-1-5-9-16/h1-9H,10-11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6547 kcal/mol

Physical Properties
Molecular Weight: 253.281 g/mol	logS: -2.34055	SlogP: 1.5367	Reactive groups: 0

Topological Properties
Globularity: 0.0196052	Sterimol/B1: 2.71578	Sterimol/B2: 2.72917	Sterimol/B3: 3.9968
Sterimol/B4: 3.99784	Sterimol/L: 15.808

Surface and Volume Properties
Accessible surface: 478.19	Positive charged surface: 288.138	Negative charged surface: 190.053	Volume: 241.625
Hydrophobic surface: 368.562	Hydrophilic surface: 109.628

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.