MMsINC Database Search


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MMsINC code: MMs03218440

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

Nc1cc2c3c(c4c(cc3)cccc4)ccc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2829 kcal/mol

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

Topological Properties
Globularity: 2.95852e-07	Sterimol/B1: 2.09964	Sterimol/B2: 2.10012	Sterimol/B3: 4.14088
Sterimol/B4: 5.30812	Sterimol/L: 14.5553

Surface and Volume Properties
Accessible surface: 459.171	Positive charged surface: 225.094	Negative charged surface: 200.863	Volume: 246.875
Hydrophobic surface: 400.082	Hydrophilic surface: 59.089

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.