MMsINC Database Search


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MMsINC code: MMs01683932

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)CNC(=O)CN(CC(=O)c1c2c([nH]c1C)cccc2)CC

InChI:

InChI=1/C22H24ClN3O2/c1-3-26(14-21(28)24-12-16-8-10-17(23)11-9-16)13-20(27)22-15(2)25-19-7-5-4-6-18(19)22/h4-11,25H,3,12-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.878 kcal/mol

Physical Properties
Molecular Weight: 397.906 g/mol	logS: -5.19294	SlogP: 4.21712	Reactive groups: 0

Topological Properties
Globularity: 0.0697108	Sterimol/B1: 2.4665	Sterimol/B2: 2.52421	Sterimol/B3: 4.9709
Sterimol/B4: 10.8645	Sterimol/L: 18.7821

Surface and Volume Properties
Accessible surface: 700.558	Positive charged surface: 389.463	Negative charged surface: 305.675	Volume: 385.375
Hydrophobic surface: 584.836	Hydrophilic surface: 115.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.