MMsINC Database Search


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MMsINC code: MMs01779665

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

N12C(C(c3c1cccc3)(C)C)=C(CCC2)\C=N\c1ccccc1

InChI:

InChI=1/C21H22N2/c1-21(2)18-12-6-7-13-19(18)23-14-8-9-16(20(21)23)15-22-17-10-4-3-5-11-17/h3-7,10-13,15H,8-9,14H2,1-2H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4006 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -4.66437	SlogP: 5.2346	Reactive groups: 0

Topological Properties
Globularity: 0.0651276	Sterimol/B1: 2.36201	Sterimol/B2: 3.06549	Sterimol/B3: 4.88744
Sterimol/B4: 7.31925	Sterimol/L: 16.5851

Surface and Volume Properties
Accessible surface: 564.488	Positive charged surface: 356.033	Negative charged surface: 208.455	Volume: 319.375
Hydrophobic surface: 515.404	Hydrophilic surface: 49.084

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.