MMsINC Database Search


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MMsINC code: MMs03007281

Type: Neutral
Formula: C₁₅H₁₄NO+

SMILES:

o1c2c([n+](Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C15H14NO/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7532 kcal/mol

Physical Properties
Molecular Weight: 224.283 g/mol	logS: -3.6447	SlogP: 3.34342	Reactive groups: 0

Topological Properties
Globularity: 0.130481	Sterimol/B1: 2.1546	Sterimol/B2: 3.1428	Sterimol/B3: 3.69142
Sterimol/B4: 7.89527	Sterimol/L: 12.3452

Surface and Volume Properties
Accessible surface: 437.989	Positive charged surface: 254.845	Negative charged surface: 183.144	Volume: 230.875
Hydrophobic surface: 403.104	Hydrophilic surface: 34.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.