MMsINC Database Search


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MMsINC code: MMs02277288

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1c2c3c4c(ccc3ccc2ccc1)cccc4

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.17 kcal/mol

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

Topological Properties
Globularity: 0.0585713	Sterimol/B1: 2.45286	Sterimol/B2: 3.16862	Sterimol/B3: 3.65463
Sterimol/B4: 6.67332	Sterimol/L: 12.3529

Surface and Volume Properties
Accessible surface: 444.369	Positive charged surface: 237.694	Negative charged surface: 181.681	Volume: 246.25
Hydrophobic surface: 405.755	Hydrophilic surface: 38.614

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.