MMsINC Database Search


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MMsINC code: MMs01700231

Type: Tautomer
Formula: C₁₈H₂₀N₂

SMILES:

N(=C(\Nc1cc(ccc1C)C)/c1ccccc1)/C1CC1

InChI:

InChI=1/C18H20N2/c1-13-8-9-14(2)17(12-13)20-18(19-16-10-11-16)15-6-4-3-5-7-15/h3-9,12,16H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0571 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -4.63641	SlogP: 4.32454	Reactive groups: 0

Topological Properties
Globularity: 0.161105	Sterimol/B1: 2.17699	Sterimol/B2: 5.31273	Sterimol/B3: 5.65206
Sterimol/B4: 6.28362	Sterimol/L: 12.3896

Surface and Volume Properties
Accessible surface: 520.104	Positive charged surface: 329.336	Negative charged surface: 190.767	Volume: 285.125
Hydrophobic surface: 470.276	Hydrophilic surface: 49.828

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:

MMs01700230
ENAMINE-ZINC06820905