MMsINC Database Search


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MMsINC code: MMs02890626

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

N#CC(C#N)=C\C(=C\c1ccc(cc1)C(C)(C)C)\C

InChI:

InChI=1/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.558 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -6.11129	SlogP: 4.36097	Reactive groups: 0

Topological Properties
Globularity: 0.0833995	Sterimol/B1: 3.39352	Sterimol/B2: 3.40373	Sterimol/B3: 4.12633
Sterimol/B4: 7.08002	Sterimol/L: 13.4424

Surface and Volume Properties
Accessible surface: 509.055	Positive charged surface: 281.227	Negative charged surface: 227.827	Volume: 274.25
Hydrophobic surface: 323.461	Hydrophilic surface: 185.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.