MMsINC Database Search


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MMsINC code: MMs00990467

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(NC(=O)c2cc(OC(C)C)ccc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C22H18ClN3O3/c1-13(2)28-16-6-3-5-14(11-16)21(27)25-15-8-9-18(23)17(12-15)22-26-20-19(29-22)7-4-10-24-20/h3-13H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.347 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.56111	SlogP: 5.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0219574	Sterimol/B1: 2.50191	Sterimol/B2: 3.97675	Sterimol/B3: 4.57606
Sterimol/B4: 8.44318	Sterimol/L: 19.4745

Surface and Volume Properties
Accessible surface: 684.465	Positive charged surface: 391.852	Negative charged surface: 292.613	Volume: 371.25
Hydrophobic surface: 544.562	Hydrophilic surface: 139.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.