MMsINC Database Search


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MMsINC code: MMs01297789

Type: Tautomer
Formula: C₁₅H₁₈N₂

SMILES:

n1c2c(cccc2CN2CCCCC2)ccc1

InChI:

InChI=1/C15H18N2/c1-2-10-17(11-3-1)12-14-7-4-6-13-8-5-9-16-15(13)14/h4-9H,1-3,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0764 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -2.59902	SlogP: 3.4871	Reactive groups: 0

Topological Properties
Globularity: 0.120543	Sterimol/B1: 2.40316	Sterimol/B2: 2.89147	Sterimol/B3: 4.18524
Sterimol/B4: 7.06456	Sterimol/L: 12.4515

Surface and Volume Properties
Accessible surface: 451.54	Positive charged surface: 327.404	Negative charged surface: 119.127	Volume: 239.625
Hydrophobic surface: 438.975	Hydrophilic surface: 12.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01297788
ENAMINE-ZINC03181436