MMsINC Database Search


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MMsINC code: MMs00641719

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1NC(=O)C(Oc1ccccc1)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C22H19ClN2O3/c1-15(28-18-10-6-3-7-11-18)21(26)25-20-14-16(12-13-19(20)23)22(27)24-17-8-4-2-5-9-17/h2-15H,1H3,(H,24,27)(H,25,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.159 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.46318	SlogP: 4.9983	Reactive groups: 0

Topological Properties
Globularity: 0.0278845	Sterimol/B1: 2.54321	Sterimol/B2: 4.30482	Sterimol/B3: 5.12651
Sterimol/B4: 7.24157	Sterimol/L: 19.2256

Surface and Volume Properties
Accessible surface: 671.35	Positive charged surface: 340.724	Negative charged surface: 330.626	Volume: 365.125
Hydrophobic surface: 573.14	Hydrophilic surface: 98.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.