MMsINC Database Search


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MMsINC code: MMs01771517

Type: Neutral
Formula: C₁₅H₁₆NO+

SMILES:

O=C(C[n+]1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C15H16NO/c1-12-6-8-14(9-7-12)15(17)11-16-10-4-3-5-13(16)2/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7427 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -2.88292	SlogP: 2.74024	Reactive groups: 0

Topological Properties
Globularity: 0.0854364	Sterimol/B1: 3.45198	Sterimol/B2: 4.0114	Sterimol/B3: 4.07547
Sterimol/B4: 4.27785	Sterimol/L: 15.1146

Surface and Volume Properties
Accessible surface: 467.745	Positive charged surface: 281.932	Negative charged surface: 185.813	Volume: 238.125
Hydrophobic surface: 423.207	Hydrophilic surface: 44.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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.