MMsINC Database Search


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MMsINC code: MMs00803678

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)COc1cccc(C)c1C)-c1oc2cccnc2n1

InChI:

InChI=1/C22H18ClN3O3/c1-13-5-3-6-18(14(13)2)28-12-20(27)25-17-11-15(8-9-16(17)23)22-26-21-19(29-22)7-4-10-24-21/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)=123.201 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.56752	SlogP: 5.17754	Reactive groups: 0

Topological Properties
Globularity: 0.0159693	Sterimol/B1: 2.47939	Sterimol/B2: 3.29088	Sterimol/B3: 3.73662
Sterimol/B4: 9.85937	Sterimol/L: 19.0348

Surface and Volume Properties
Accessible surface: 687.517	Positive charged surface: 388.675	Negative charged surface: 298.842	Volume: 371.375
Hydrophobic surface: 583.906	Hydrophilic surface: 103.611

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.