MMsINC Database Search


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MMsINC code: MMs01162229

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1cc(ccc1)C(=O)N(C(C)C)CC(=O)N1CC(=O)N(C1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=282.367 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -5.09901	SlogP: 3.33192	Reactive groups: 0

Topological Properties
Globularity: 0.0580564	Sterimol/B1: 3.18879	Sterimol/B2: 4.55321	Sterimol/B3: 4.78054
Sterimol/B4: 5.4316	Sterimol/L: 20.9673

Surface and Volume Properties
Accessible surface: 669.566	Positive charged surface: 372.495	Negative charged surface: 297.071	Volume: 383.625
Hydrophobic surface: 534.147	Hydrophilic surface: 135.419

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.