MMsINC Database Search


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MMsINC code: MMs02817284

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

[nH]1c-2c(CCn3c-2cc2c3cccc2)c2c1cccc2

InChI:

InChI=1/C18H14N2/c1-4-8-16-12(5-1)11-17-18-14(9-10-20(16)17)13-6-2-3-7-15(13)19-18/h1-8,11,19H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2455 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -4.40654	SlogP: 4.61207	Reactive groups: 0

Topological Properties
Globularity: 0.0110158	Sterimol/B1: 2.81294	Sterimol/B2: 2.99614	Sterimol/B3: 3.40749
Sterimol/B4: 5.00627	Sterimol/L: 15.513

Surface and Volume Properties
Accessible surface: 484.546	Positive charged surface: 272.966	Negative charged surface: 200.701	Volume: 260.125
Hydrophobic surface: 465.818	Hydrophilic surface: 18.728

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: 0

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Ions/Tautomers related molecules: no related molecules available.