MMsINC Database Search


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MMsINC code: MMs01666188

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₄

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc(OC)c(OC)cc1NC(=O)C(CC)CC

InChI:

InChI=1/C22H27ClN2O4/c1-5-15(6-2)21(26)25-18-12-20(29-4)19(28-3)11-17(18)22(27)24-13-14-7-9-16(23)10-8-14/h7-12,15H,5-6,13H2,1-4H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.136 kcal/mol

Physical Properties
Molecular Weight: 418.921 g/mol	logS: -5.77739	SlogP: 4.9283	Reactive groups: 0

Topological Properties
Globularity: 0.0826553	Sterimol/B1: 2.29428	Sterimol/B2: 2.54488	Sterimol/B3: 5.87419
Sterimol/B4: 10.084	Sterimol/L: 18.4652

Surface and Volume Properties
Accessible surface: 734.584	Positive charged surface: 488.412	Negative charged surface: 246.172	Volume: 399.375
Hydrophobic surface: 624.624	Hydrophilic surface: 109.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.