MMsINC Database Search


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MMsINC code: MMs03162443

Type: Neutral
Formula: C₂₀H₂₁ClN₃O₂+

SMILES:

Clc1cc(ccc1)C(=O)C[n+]1cc(n(C)c1N)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H20ClN3O2/c1-3-26-17-9-7-14(8-10-17)18-12-24(20(22)23(18)2)13-19(25)15-5-4-6-16(21)11-15/h4-12,22H,3,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9341 kcal/mol

Physical Properties
Molecular Weight: 370.86 g/mol	logS: -5.68166	SlogP: 4.1224	Reactive groups: 0

Topological Properties
Globularity: 0.0438638	Sterimol/B1: 2.44282	Sterimol/B2: 3.81163	Sterimol/B3: 4.56309
Sterimol/B4: 7.47998	Sterimol/L: 19.9694

Surface and Volume Properties
Accessible surface: 653.347	Positive charged surface: 401.469	Negative charged surface: 251.878	Volume: 353.5
Hydrophobic surface: 500.971	Hydrophilic surface: 152.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.