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NCID-ZINC01743175

MMsINC code: MMs02359992

Type: Tautomer
Formula: C₉H₁₄N₂

SMILES:

Nc1cc(ccc1)CN(C)C

InChI:

InChI=1/C9H14N2/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7258 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -0.97721	SlogP: 1.5968	Reactive groups: 0

Topological Properties
Globularity: 0.0877193	Sterimol/B1: 2.39606	Sterimol/B2: 2.52974	Sterimol/B3: 3.89352
Sterimol/B4: 5.50229	Sterimol/L: 10.9479

Surface and Volume Properties
Accessible surface: 362.29	Positive charged surface: 286.25	Negative charged surface: 76.0393	Volume: 169.875
Hydrophobic surface: 292.724	Hydrophilic surface: 69.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02359991
NCID-ZINC01743175