MMsINC Database Search


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MMsINC code: MMs02249559

Type: Neutral
Formula: C₁₇H₁₄NO₂+

SMILES:

Oc1c2[n+](cccc2ccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C17H13NO2/c19-15-10-4-8-14-9-5-11-18(17(14)15)12-16(20)13-6-2-1-3-7-13/h1-11H,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.296 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -3.58034	SlogP: 2.9822	Reactive groups: 0

Topological Properties
Globularity: 0.0887423	Sterimol/B1: 3.49989	Sterimol/B2: 3.77399	Sterimol/B3: 4.61134
Sterimol/B4: 5.16674	Sterimol/L: 14.3833

Surface and Volume Properties
Accessible surface: 480.354	Positive charged surface: 272.336	Negative charged surface: 202.039	Volume: 257.875
Hydrophobic surface: 416.201	Hydrophilic surface: 64.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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.