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MMsINC code: MMs00774874

Type: Tautomer
Formula: C₁₄H₁₈N₂

SMILES:

n1(cccc1CNC(C)c1ccccc1)C

InChI:

InChI=1/C14H18N2/c1-12(13-7-4-3-5-8-13)15-11-14-9-6-10-16(14)2/h3-10,12,15H,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7358 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -1.71064	SlogP: 3.597	Reactive groups: 0

Topological Properties
Globularity: 0.143674	Sterimol/B1: 2.03206	Sterimol/B2: 3.55085	Sterimol/B3: 4.07422
Sterimol/B4: 6.602	Sterimol/L: 13.5554

Surface and Volume Properties
Accessible surface: 470.635	Positive charged surface: 296.879	Negative charged surface: 173.756	Volume: 238.25
Hydrophobic surface: 415.867	Hydrophilic surface: 54.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00774873
CHEMBRIDGE-ZINC04657546