MMsINC Database Search


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MMsINC code: MMs02267789

Type: Neutral
Formula: C₂₂H₂₄ClN₂O₃+

SMILES:

Clc1nc2c(cc1C[n+]1cc(C)c(cc1)C(O)(CC)C(OCC)=O)cccc2

InChI:

InChI=1/C22H24ClN2O3/c1-4-22(27,21(26)28-5-2)18-10-11-25(13-15(18)3)14-17-12-16-8-6-7-9-19(16)24-20(17)23/h6-13,27H,4-5,14H2,1-3H3/q+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.86 kcal/mol

Physical Properties
Molecular Weight: 399.898 g/mol	logS: -4.5942	SlogP: 4.27102	Reactive groups: 0

Topological Properties
Globularity: 0.122995	Sterimol/B1: 3.09479	Sterimol/B2: 3.57081	Sterimol/B3: 5.90358
Sterimol/B4: 7.18171	Sterimol/L: 16.4233

Surface and Volume Properties
Accessible surface: 650.844	Positive charged surface: 389.817	Negative charged surface: 255.874	Volume: 376.625
Hydrophobic surface: 509.574	Hydrophilic surface: 141.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.