MMsINC Database Search


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MMsINC code: MMs01175835

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)c2ccccc2)CCCC)ccc1

InChI:

InChI=1/C22H24ClN3O3/c1-2-3-12-24(22(29)17-8-5-4-6-9-17)14-20(27)25-15-21(28)26(16-25)19-11-7-10-18(23)13-19/h4-11,13H,2-3,12,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1082 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -5.01487	SlogP: 3.4152	Reactive groups: 0

Topological Properties
Globularity: 0.0838988	Sterimol/B1: 2.40273	Sterimol/B2: 3.6787	Sterimol/B3: 5.83255
Sterimol/B4: 10.6294	Sterimol/L: 18.084

Surface and Volume Properties
Accessible surface: 687.805	Positive charged surface: 383.607	Negative charged surface: 304.198	Volume: 388.75
Hydrophobic surface: 565.041	Hydrophilic surface: 122.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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.