MMsINC Database Search


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MMsINC code: MMs03525671

Type: Neutral
Formula: C₁₉H₂₃ClN₃O+

SMILES:

Clc1cc(C(Nc2[n+](c3c([nH]2)cccc3)CCCC)C)c(O)cc1

InChI:

InChI=1/C19H22ClN3O/c1-3-4-11-23-17-8-6-5-7-16(17)22-19(23)21-13(2)15-12-14(20)9-10-18(15)24/h5-10,12-13H,3-4,11H2,1-2H3,(H2,21,22,24)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3452 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -5.58405	SlogP: 5.1495	Reactive groups: 0

Topological Properties
Globularity: 0.0946986	Sterimol/B1: 2.52274	Sterimol/B2: 3.01353	Sterimol/B3: 4.32129
Sterimol/B4: 10.2444	Sterimol/L: 15.1358

Surface and Volume Properties
Accessible surface: 614.25	Positive charged surface: 362.999	Negative charged surface: 251.251	Volume: 339
Hydrophobic surface: 489.405	Hydrophilic surface: 124.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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.