MMsINC Database Search


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MMsINC code: MMs02327225

Type: Neutral
Formula: C₁₉H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(Cc2c3c([nH]c2C)cccc3)c1C

InChI:

InChI=1/C19H18N2/c1-12-16(14-7-3-5-9-18(14)20-12)11-17-13(2)21-19-10-6-4-8-15(17)19/h3-10,20-21H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1454 kcal/mol

Physical Properties
Molecular Weight: 274.367 g/mol	logS: -4.39439	SlogP: 4.85681	Reactive groups: 0

Topological Properties
Globularity: 0.127286	Sterimol/B1: 2.16254	Sterimol/B2: 2.94159	Sterimol/B3: 3.88759
Sterimol/B4: 8.83028	Sterimol/L: 12.2737

Surface and Volume Properties
Accessible surface: 491.009	Positive charged surface: 289.645	Negative charged surface: 193.819	Volume: 285.75
Hydrophobic surface: 424.489	Hydrophilic surface: 66.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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.