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MMsINC code: MMs02458369

Type: Tautomer
Formula: C₁₃H₁₈N₂

SMILES:

N(=C(\Nc1ccccc1)/C=C)/C(C)(C)C

InChI:

InChI=1/C13H18N2/c1-5-12(15-13(2,3)4)14-11-9-7-6-8-10-11/h5-10H,1H2,2-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.872 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -3.1596	SlogP: 3.4815	Reactive groups: 0

Topological Properties
Globularity: 0.115518	Sterimol/B1: 2.45685	Sterimol/B2: 4.18782	Sterimol/B3: 4.69516
Sterimol/B4: 5.44419	Sterimol/L: 11.9024

Surface and Volume Properties
Accessible surface: 442.313	Positive charged surface: 263.91	Negative charged surface: 178.404	Volume: 224.5
Hydrophobic surface: 334.982	Hydrophilic surface: 107.331

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:

MMs02458368
NCID-ZINC05390447