MMsINC Database Search


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MMsINC code: MMs02844128

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1c2c(cc3c4c(ccc3c2)cccc4)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5859 kcal/mol

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

Topological Properties
Globularity: 7.93467e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09948	Sterimol/B3: 4.03493
Sterimol/B4: 5.43911	Sterimol/L: 14.3287

Surface and Volume Properties
Accessible surface: 455.91	Positive charged surface: 224.489	Negative charged surface: 198.207	Volume: 247.75
Hydrophobic surface: 404.674	Hydrophilic surface: 51.236

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.