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NCID-ZINC01612759

MMsINC code: MMs02263027

Type: Tautomer
Formula: C₁₂H₁₄N₂

SMILES:

n1ccc2c(c(ccc2)CNC)c1C

InChI:

InChI=1/C12H14N2/c1-9-12-10(6-7-14-9)4-3-5-11(12)8-13-2/h3-7,13H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.939 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -2.05851	SlogP: 2.52902	Reactive groups: 0

Topological Properties
Globularity: 0.0300304	Sterimol/B1: 2.50286	Sterimol/B2: 2.52586	Sterimol/B3: 2.61642
Sterimol/B4: 7.55508	Sterimol/L: 12.0598

Surface and Volume Properties
Accessible surface: 388.075	Positive charged surface: 271.767	Negative charged surface: 106.497	Volume: 196.125
Hydrophobic surface: 355.83	Hydrophilic surface: 32.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02263026
NCID-ZINC01612759