MMsINC Database Search


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MMsINC code: MMs03065066

Type: Ionized
Formula: C₂₂H₂₆ClN₂O+

SMILES:

Clc1cc(C2[NH2+]CCc3c2[nH]c2c3c(cc(c2)C)C)c(OCC)c(c1)C

InChI:

InChI=1/C22H25ClN2O/c1-5-26-22-14(4)10-15(23)11-17(22)20-21-16(6-7-24-20)19-13(3)8-12(2)9-18(19)25-21/h8-11,20,24-25H,5-7H2,1-4H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4529 kcal/mol

Physical Properties
Molecular Weight: 369.916 g/mol	logS: -5.71577	SlogP: 4.44963	Reactive groups: 0

Topological Properties
Globularity: 0.16547	Sterimol/B1: 2.18321	Sterimol/B2: 4.40151	Sterimol/B3: 6.35599
Sterimol/B4: 9.10695	Sterimol/L: 15.0642

Surface and Volume Properties
Accessible surface: 640.661	Positive charged surface: 401.806	Negative charged surface: 234.01	Volume: 372.5
Hydrophobic surface: 568.116	Hydrophilic surface: 72.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03065065
PUBCHEM-ZINC03738029