MMsINC Database Search


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MMsINC code: MMs00420207

Type: Neutral
Formula: C₂₂H₁₈N+

SMILES:

[n+]1(ccc(cc1)\C=C\c1c2c(cc3c1cccc3)cccc2)C

InChI:

InChI=1/C22H18N/c1-23-14-12-17(13-15-23)10-11-22-20-8-4-2-6-18(20)16-19-7-3-5-9-21(19)22/h2-16H,1H3/q+1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.652 kcal/mol

Physical Properties
Molecular Weight: 296.393 g/mol	logS: -6.6263	SlogP: 5.3471	Reactive groups: 0

Topological Properties
Globularity: 0.0309803	Sterimol/B1: 2.80264	Sterimol/B2: 3.40055	Sterimol/B3: 5.66873
Sterimol/B4: 6.627	Sterimol/L: 15.5622

Surface and Volume Properties
Accessible surface: 565.022	Positive charged surface: 349.971	Negative charged surface: 193.629	Volume: 312.625
Hydrophobic surface: 505.625	Hydrophilic surface: 59.397

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.