MMsINC Database Search


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MMsINC code: MMs01810459

Type: Neutral
Formula: C₂₀H₂₄Cl₂N₃O+

SMILES:

Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C20H23Cl2N3O/c21-16-9-8-14(11-17(16)22)18-12-24(20-7-4-10-25(18)20)13-19(26)23-15-5-2-1-3-6-15/h8-9,11-12,15H,1-7,10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4617 kcal/mol

Physical Properties
Molecular Weight: 393.338 g/mol	logS: -5.47766	SlogP: 4.67727	Reactive groups: 0

Topological Properties
Globularity: 0.0643841	Sterimol/B1: 3.21582	Sterimol/B2: 3.81005	Sterimol/B3: 4.0026
Sterimol/B4: 8.09467	Sterimol/L: 18.6589

Surface and Volume Properties
Accessible surface: 650.06	Positive charged surface: 415.385	Negative charged surface: 234.675	Volume: 363.875
Hydrophobic surface: 581.407	Hydrophilic surface: 68.653

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.