MMsINC Database Search


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MMsINC code: MMs01774154

Type: Neutral
Formula: C₁₅H₁₆NO+

SMILES:

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

InChI:

InChI=1/C15H16NO/c1-12-3-5-14(6-4-12)15(17)11-16-9-7-13(2)8-10-16/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)=65.2725 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -3.04345	SlogP: 2.74024	Reactive groups: 0

Topological Properties
Globularity: 0.0510525	Sterimol/B1: 3.519	Sterimol/B2: 3.62009	Sterimol/B3: 3.62454
Sterimol/B4: 3.86598	Sterimol/L: 16.1595

Surface and Volume Properties
Accessible surface: 480.042	Positive charged surface: 306.362	Negative charged surface: 173.68	Volume: 241.5
Hydrophobic surface: 422.385	Hydrophilic surface: 57.657

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.