MMsINC Database Search


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MMsINC code: MMs01031703

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1n(cc2N(C)C(=O)N(C)C(=O)c12)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H20ClN3O2/c1-13-9-10-15(11-14(13)2)26-12-18-19(21(27)25(4)22(28)24(18)3)20(26)16-7-5-6-8-17(16)23/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2598 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.96432	SlogP: 5.05634	Reactive groups: 0

Topological Properties
Globularity: 0.091199	Sterimol/B1: 2.94826	Sterimol/B2: 4.93662	Sterimol/B3: 5.36011
Sterimol/B4: 7.54448	Sterimol/L: 15.6369

Surface and Volume Properties
Accessible surface: 622.672	Positive charged surface: 389.713	Negative charged surface: 232.959	Volume: 368.75
Hydrophobic surface: 551.224	Hydrophilic surface: 71.448

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