MMsINC Database Search


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MMsINC code: MMs02344574

Type: Neutral
Formula: C₁₉H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(CCc2c3c([nH]c2)cccc3)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5537 kcal/mol

Physical Properties
Molecular Weight: 274.367 g/mol	logS: -4.14247	SlogP: 4.74276	Reactive groups: 0

Topological Properties
Globularity: 0.0208194	Sterimol/B1: 2.27021	Sterimol/B2: 2.56872	Sterimol/B3: 2.96209
Sterimol/B4: 7.50852	Sterimol/L: 16.1081

Surface and Volume Properties
Accessible surface: 523.961	Positive charged surface: 304.048	Negative charged surface: 211.012	Volume: 287
Hydrophobic surface: 449.318	Hydrophilic surface: 74.643

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.