MMsINC Database Search


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MMsINC code: MMs03217666

Type: Neutral
Formula: C₂₂H₁₃N

SMILES:

Nc1c-2c(-c3c4c-2ccc2c4c4c(c3)cccc4cc2)ccc1

InChI:

InChI=1/C22H13N/c23-18-6-2-5-15-17-11-14-4-1-3-12-7-8-13-9-10-16(21(15)18)22(17)20(13)19(12)14/h1-11H,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.846 kcal/mol

Physical Properties
Molecular Weight: 291.353 g/mol	logS: -9.39816	SlogP: 5.8136	Reactive groups: 0

Topological Properties
Globularity: 2.30573e-06	Sterimol/B1: 2.09965	Sterimol/B2: 2.10723	Sterimol/B3: 3.03772
Sterimol/B4: 7.48981	Sterimol/L: 14.3223

Surface and Volume Properties
Accessible surface: 493.056	Positive charged surface: 233.944	Negative charged surface: 203.355	Volume: 286.625
Hydrophobic surface: 446.675	Hydrophilic surface: 46.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules: no related molecules available.