MMsINC Database Search


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MMsINC code: MMs00227036

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1(c(C)c(cc1C)\C=C(\C#N)/c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H18N2/c1-16-13-19(14-20(15-22)18-9-5-3-6-10-18)17(2)23(16)21-11-7-4-8-12-21/h3-14H,1-2H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.343 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -4.80699	SlogP: 5.15832	Reactive groups: 0

Topological Properties
Globularity: 0.0970389	Sterimol/B1: 2.34049	Sterimol/B2: 2.54977	Sterimol/B3: 4.66987
Sterimol/B4: 7.83392	Sterimol/L: 14.6994

Surface and Volume Properties
Accessible surface: 560.189	Positive charged surface: 315.32	Negative charged surface: 244.869	Volume: 316.125
Hydrophobic surface: 476.2	Hydrophilic surface: 83.989

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.