MMsINC Database Search


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MMsINC code: MMs02251660

Type: Tautomer
Formula: C₁₅H₁₈N₂

SMILES:

Nc1ccc(cc1C)C(CN)c1ccccc1

InChI:

InChI=1/C15H18N2/c1-11-9-13(7-8-15(11)17)14(10-16)12-5-3-2-4-6-12/h2-9,14H,10,16-17H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3305 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -2.63508	SlogP: 2.66782	Reactive groups: 0

Topological Properties
Globularity: 0.241722	Sterimol/B1: 2.39851	Sterimol/B2: 3.87785	Sterimol/B3: 5.36509
Sterimol/B4: 5.78523	Sterimol/L: 12.2177

Surface and Volume Properties
Accessible surface: 464.288	Positive charged surface: 307.573	Negative charged surface: 156.715	Volume: 243.5
Hydrophobic surface: 357.356	Hydrophilic surface: 106.932

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02251659
NCID-ZINC01597907