MMsINC Database Search


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MMsINC code: MMs00524738

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(cc2C)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C22H18ClN3O3/c1-13-10-15(22-26-21-19(29-22)4-3-9-24-21)5-7-17(13)25-20(27)12-28-18-8-6-16(23)11-14(18)2/h3-11H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.898 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.25407	SlogP: 5.17754	Reactive groups: 0

Topological Properties
Globularity: 0.00806607	Sterimol/B1: 2.05995	Sterimol/B2: 2.75606	Sterimol/B3: 3.09108
Sterimol/B4: 8.44524	Sterimol/L: 23.4251

Surface and Volume Properties
Accessible surface: 685.882	Positive charged surface: 390.599	Negative charged surface: 295.284	Volume: 368.125
Hydrophobic surface: 588.718	Hydrophilic surface: 97.164

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.