MMsINC Database Search


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MMsINC code: MMs01853559

Type: Neutral
Formula: C₂₂H₂₃ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.651 kcal/mol

Physical Properties
Molecular Weight: 380.899 g/mol	logS: -6.08523	SlogP: 4.77604	Reactive groups: 0

Topological Properties
Globularity: 0.0732497	Sterimol/B1: 3.30906	Sterimol/B2: 4.28124	Sterimol/B3: 4.91422
Sterimol/B4: 7.42177	Sterimol/L: 19.4564

Surface and Volume Properties
Accessible surface: 678.551	Positive charged surface: 426.019	Negative charged surface: 252.532	Volume: 372.875
Hydrophobic surface: 584.289	Hydrophilic surface: 94.262

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.