MMsINC Database Search


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MMsINC code: MMs01904628

Type: Ionized
Formula: C₁₉H₂₃ClN₃O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(\N=C(/C)\c2ccc(O)cc2)CC1

InChI:

InChI=1/C19H22ClN3O/c1-15(17-4-8-19(24)9-5-17)21-23-12-10-22(11-13-23)14-16-2-6-18(20)7-3-16/h2-9,24H,10-14H2,1H3/p+1/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9097 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -3.72737	SlogP: 2.4367	Reactive groups: 0

Topological Properties
Globularity: 0.128913	Sterimol/B1: 2.39572	Sterimol/B2: 2.5398	Sterimol/B3: 6.07804
Sterimol/B4: 7.0066	Sterimol/L: 17.606

Surface and Volume Properties
Accessible surface: 618.049	Positive charged surface: 393.298	Negative charged surface: 224.751	Volume: 343.25
Hydrophobic surface: 546.728	Hydrophilic surface: 71.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01904627
IBS-ZINC04887851