MMsINC Database Search


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MMsINC code: MMs00431608

Type: Neutral
Formula: C₂₀H₂₂N₃+

SMILES:

[n+]1(ccc(cc1)\C=C\c1c(n(nc1C)Cc1ccccc1)C)C

InChI:

InChI=1/C20H22N3/c1-16-20(10-9-18-11-13-22(3)14-12-18)17(2)23(21-16)15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9457 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -3.28182	SlogP: 4.16874	Reactive groups: 0

Topological Properties
Globularity: 0.0583802	Sterimol/B1: 2.13517	Sterimol/B2: 2.84429	Sterimol/B3: 4.70123
Sterimol/B4: 7.59664	Sterimol/L: 17.8219

Surface and Volume Properties
Accessible surface: 597.309	Positive charged surface: 416.088	Negative charged surface: 181.221	Volume: 328.125
Hydrophobic surface: 511.52	Hydrophilic surface: 85.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.