MMsINC Database Search


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MMsINC code: MMs03322284

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1cc2c(c3c(c4c2cccc4)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4625 kcal/mol

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

Topological Properties
Globularity: 9.9562e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09998	Sterimol/B3: 3.53009
Sterimol/B4: 8.229	Sterimol/L: 12.7119

Surface and Volume Properties
Accessible surface: 451.061	Positive charged surface: 216.93	Negative charged surface: 200.917	Volume: 246.5
Hydrophobic surface: 391.278	Hydrophilic surface: 59.783

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.