MMsINC Database Search


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MMsINC code: MMs01222749

Type: Neutral
Formula: C₁₉H₁₈N₂

SMILES:

n1c2c(cccc2)c(cc1N1CCc2c(C1)cccc2)C

InChI:

InChI=1/C19H18N2/c1-14-12-19(20-18-9-5-4-8-17(14)18)21-11-10-15-6-2-3-7-16(15)13-21/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.077 kcal/mol

Physical Properties
Molecular Weight: 274.367 g/mol	logS: -4.63778	SlogP: 4.37229	Reactive groups: 0

Topological Properties
Globularity: 0.0363606	Sterimol/B1: 2.2672	Sterimol/B2: 2.79607	Sterimol/B3: 3.49
Sterimol/B4: 7.30044	Sterimol/L: 16.2344

Surface and Volume Properties
Accessible surface: 519.413	Positive charged surface: 319.234	Negative charged surface: 194.868	Volume: 283.125
Hydrophobic surface: 494.037	Hydrophilic surface: 25.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.