MMsINC Database Search


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MMsINC code: MMs02277285

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1cc2c(c3c4c(ccc3cc2)cccc4)cc1

InChI:

InChI=1/C18H13N/c19-15-9-10-17-14(11-15)8-7-13-6-5-12-3-1-2-4-16(12)18(13)17/h1-11H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.95 kcal/mol

Physical Properties
Molecular Weight: 243.309 g/mol	logS: -6.7394	SlogP: 4.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0111963	Sterimol/B1: 2.37369	Sterimol/B2: 2.64415	Sterimol/B3: 3.07274
Sterimol/B4: 7.3347	Sterimol/L: 13.3859

Surface and Volume Properties
Accessible surface: 450.355	Positive charged surface: 237.488	Negative charged surface: 183.446	Volume: 246.375
Hydrophobic surface: 388.444	Hydrophilic surface: 61.911

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.