MMsINC Database Search


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MMsINC code: MMs00828609

Type: Ionized
Formula: C₂₂H₂₃ClN₃O₃+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)C(N1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C22H22ClN3O3/c1-15(26-21(28)18-4-2-3-5-19(18)22(26)29)20(27)25-12-10-24(11-13-25)14-16-6-8-17(23)9-7-16/h2-9,15H,10-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3076 kcal/mol

Physical Properties
Molecular Weight: 412.897 g/mol	logS: -4.85305	SlogP: 1.5182	Reactive groups: 0

Topological Properties
Globularity: 0.0690876	Sterimol/B1: 2.32026	Sterimol/B2: 3.45499	Sterimol/B3: 4.9921
Sterimol/B4: 6.19391	Sterimol/L: 21.1119

Surface and Volume Properties
Accessible surface: 672.022	Positive charged surface: 389.433	Negative charged surface: 282.588	Volume: 386.125
Hydrophobic surface: 547.679	Hydrophilic surface: 124.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00828608
CHEMBRIDGE-ZINC05024474