MMsINC Database Search


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MMsINC code: MMs00986701

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)CCCOC1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C22H23ClN2O3/c1-25-19-6-3-2-5-18(19)20(15-22(25)27)28-14-4-7-21(26)24-13-12-16-8-10-17(23)11-9-16/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0266 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -5.01553	SlogP: 3.81297	Reactive groups: 0

Topological Properties
Globularity: 0.0178439	Sterimol/B1: 3.19836	Sterimol/B2: 3.61668	Sterimol/B3: 3.61992
Sterimol/B4: 7.25567	Sterimol/L: 23.1384

Surface and Volume Properties
Accessible surface: 707.702	Positive charged surface: 429.939	Negative charged surface: 277.763	Volume: 378
Hydrophobic surface: 614.646	Hydrophilic surface: 93.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.