MMsINC Database Search


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MMsINC code: MMs02467053

Type: Neutral
Formula: C₁₉H₂₀N₂

SMILES:

N(C)(C)c1ccc(cc1)\C=C(/C#N)\c1cc(cc(c1)C)C

InChI:

InChI=1/C19H20N2/c1-14-9-15(2)11-17(10-14)18(13-20)12-16-5-7-19(8-6-16)21(3)4/h5-12H,1-4H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.449 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -4.89437	SlogP: 4.43362	Reactive groups: 0

Topological Properties
Globularity: 0.236161	Sterimol/B1: 2.20571	Sterimol/B2: 2.95743	Sterimol/B3: 6.60443
Sterimol/B4: 7.3393	Sterimol/L: 12.9734

Surface and Volume Properties
Accessible surface: 550.071	Positive charged surface: 375.394	Negative charged surface: 174.677	Volume: 301
Hydrophobic surface: 475.077	Hydrophilic surface: 74.994

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.