MMsINC Database Search


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MMsINC code: MMs02391731

Type: Neutral
Formula: C₂₂H₁₈NO+

SMILES:

Oc1ccc2c(cccc2)c1\C=C/c1[n+](c2c(cc1)cccc2)C

InChI:

InChI=1/C22H17NO/c1-23-18(12-10-17-7-3-5-9-21(17)23)13-14-20-19-8-4-2-6-16(19)11-15-22(20)24/h2-15H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.236 kcal/mol

Physical Properties
Molecular Weight: 312.392 g/mol	logS: -5.75917	SlogP: 5.0527	Reactive groups: 0

Topological Properties
Globularity: 0.299216	Sterimol/B1: 2.11876	Sterimol/B2: 4.94293	Sterimol/B3: 5.12798
Sterimol/B4: 6.77629	Sterimol/L: 12.893

Surface and Volume Properties
Accessible surface: 515.33	Positive charged surface: 303.814	Negative charged surface: 202.691	Volume: 314
Hydrophobic surface: 477.882	Hydrophilic surface: 37.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.