MMsINC Database Search


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MMsINC code: MMs03612569

Type: Neutral
Formula: C₁₈H₂₁ClN₃O+

SMILES:

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

InChI:

InChI=1/C18H20ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h4-9,11-12H,3,10H2,1-2H3,(H2,20,21,23)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3865 kcal/mol

Physical Properties
Molecular Weight: 330.839 g/mol	logS: -5.06883	SlogP: 4.7594	Reactive groups: 0

Topological Properties
Globularity: 0.0792604	Sterimol/B1: 2.02186	Sterimol/B2: 3.4467	Sterimol/B3: 3.5102
Sterimol/B4: 9.29328	Sterimol/L: 15.483

Surface and Volume Properties
Accessible surface: 582.625	Positive charged surface: 333.889	Negative charged surface: 248.736	Volume: 321
Hydrophobic surface: 459.114	Hydrophilic surface: 123.511

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.