MMsINC Database Search


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MMsINC code: MMs02249335

Type: Neutral
Formula: C₁₈H₁₆NO+

SMILES:

o1c2c([n+](C)c1\C=C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C18H16NO/c1-19-16-12-6-7-13-17(16)20-18(19)14-8-5-11-15-9-3-2-4-10-15/h2-14H,1H3/q+1/b11-5+,14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0629 kcal/mol

Physical Properties
Molecular Weight: 262.332 g/mol	logS: -5.09633	SlogP: 4.3431	Reactive groups: 0

Topological Properties
Globularity: 0.00206019	Sterimol/B1: 1.969	Sterimol/B2: 2.10988	Sterimol/B3: 2.51282
Sterimol/B4: 7.05444	Sterimol/L: 18.3205

Surface and Volume Properties
Accessible surface: 535.204	Positive charged surface: 315.401	Negative charged surface: 219.803	Volume: 274.75
Hydrophobic surface: 490.116	Hydrophilic surface: 45.088

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.