MMsINC Database Search


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MMsINC code: MMs01862554

Type: Neutral
Formula: C₂₂H₂₃ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C22H22ClN3O/c1-15-5-3-6-16(2)22(15)24-20(27)14-25-13-19(26-12-4-7-21(25)26)17-8-10-18(23)11-9-17/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.874 kcal/mol

Physical Properties
Molecular Weight: 380.899 g/mol	logS: -5.41703	SlogP: 4.83051	Reactive groups: 0

Topological Properties
Globularity: 0.0842596	Sterimol/B1: 2.53509	Sterimol/B2: 3.49184	Sterimol/B3: 4.45423
Sterimol/B4: 8.44338	Sterimol/L: 18.2494

Surface and Volume Properties
Accessible surface: 650.846	Positive charged surface: 396.007	Negative charged surface: 254.839	Volume: 371.25
Hydrophobic surface: 592.827	Hydrophilic surface: 58.019

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.