MMsINC Database Search


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MMsINC code: MMs00110073

Type: Neutral
Formula: C₁₉H₂₁ClN₃+

SMILES:

Clc1cc2[n+](CC)c(n(c2cc1)CC)\C=C\Nc1ccccc1

InChI:

InChI=1/C19H20ClN3/c1-3-22-17-11-10-15(20)14-18(17)23(4-2)19(22)12-13-21-16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0856 kcal/mol

Physical Properties
Molecular Weight: 326.851 g/mol	logS: -4.62567	SlogP: 5.2376	Reactive groups: 0

Topological Properties
Globularity: 0.0281138	Sterimol/B1: 2.25435	Sterimol/B2: 2.25593	Sterimol/B3: 3.51199
Sterimol/B4: 8.21462	Sterimol/L: 17.6679

Surface and Volume Properties
Accessible surface: 574.818	Positive charged surface: 321.21	Negative charged surface: 253.608	Volume: 324.625
Hydrophobic surface: 483.61	Hydrophilic surface: 91.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.