MMsINC Database Search


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MMsINC code: MMs01931840

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₂O+

SMILES:

Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H19Cl2N2O/c1-14-4-6-15(7-5-14)20(26)13-24-12-19(25-10-2-3-21(24)25)16-8-9-17(22)18(23)11-16/h4-9,11-12H,2-3,10,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.63 kcal/mol

Physical Properties
Molecular Weight: 386.302 g/mol	logS: -6.40712	SlogP: 5.41969	Reactive groups: 0

Topological Properties
Globularity: 0.0485074	Sterimol/B1: 3.56908	Sterimol/B2: 3.74975	Sterimol/B3: 4.77152
Sterimol/B4: 6.67157	Sterimol/L: 19.2188

Surface and Volume Properties
Accessible surface: 640.421	Positive charged surface: 343.717	Negative charged surface: 296.705	Volume: 355
Hydrophobic surface: 582.016	Hydrophilic surface: 58.405

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

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Ions/Tautomers related molecules: no related molecules available.