MMsINC Database Search


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MMsINC code: MMs02339652

Type: Neutral
Formula: C₂₂H₁₈NO+

SMILES:

Oc1c2c(cccc2)c(cc1)\C=C\c1c2c([n+](cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.503 kcal/mol

Physical Properties
Molecular Weight: 312.392 g/mol	logS: -6.23315	SlogP: 5.0527	Reactive groups: 0

Topological Properties
Globularity: 0.00304275	Sterimol/B1: 2.22288	Sterimol/B2: 2.51751	Sterimol/B3: 3.01267
Sterimol/B4: 7.36503	Sterimol/L: 15.9614

Surface and Volume Properties
Accessible surface: 569.421	Positive charged surface: 328.526	Negative charged surface: 224.401	Volume: 316.625
Hydrophobic surface: 479.176	Hydrophilic surface: 90.245

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.