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MMsINC code: MMs00828608

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)CN1CCN(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/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.06 kcal/mol

Physical Properties
Molecular Weight: 411.889 g/mol	logS: -4.87744	SlogP: 2.9353	Reactive groups: 0

Topological Properties
Globularity: 0.0565112	Sterimol/B1: 1.969	Sterimol/B2: 4.91591	Sterimol/B3: 5.01815
Sterimol/B4: 5.55795	Sterimol/L: 20.182

Surface and Volume Properties
Accessible surface: 665.464	Positive charged surface: 382.603	Negative charged surface: 282.861	Volume: 377.5
Hydrophobic surface: 553.592	Hydrophilic surface: 111.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00828609
CHEMBRIDGE-ZINC05024474