MMsINC Database Search


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MMsINC code: MMs01837893

Type: Neutral
Formula: C₂₂H₂₃ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H22ClN3O/c1-15-5-10-19(12-16(15)2)24-21(27)14-25-13-20(26-11-3-4-22(25)26)17-6-8-18(23)9-7-17/h5-10,12-13H,3-4,11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.506 kcal/mol

Physical Properties
Molecular Weight: 380.899 g/mol	logS: -6.04393	SlogP: 4.83051	Reactive groups: 0

Topological Properties
Globularity: 0.0742169	Sterimol/B1: 2.40481	Sterimol/B2: 3.83854	Sterimol/B3: 5.9008
Sterimol/B4: 7.40433	Sterimol/L: 19.0975

Surface and Volume Properties
Accessible surface: 672.235	Positive charged surface: 412.178	Negative charged surface: 260.057	Volume: 371.125
Hydrophobic surface: 601.855	Hydrophilic surface: 70.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.