MMsINC Database Search


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MMsINC code: MMs00957132

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc2n(C=CC=C2C)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C22H18ClN3O2/c1-14-4-3-9-26-21(14)25-20(15-5-2-6-16(23)12-15)22(26)24-17-7-8-18-19(13-17)28-11-10-27-18/h2-9,12-13,24H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.916 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -5.94332	SlogP: 5.6059	Reactive groups: 0

Topological Properties
Globularity: 0.0662366	Sterimol/B1: 2.94505	Sterimol/B2: 3.64299	Sterimol/B3: 4.36187
Sterimol/B4: 10.0103	Sterimol/L: 15.5016

Surface and Volume Properties
Accessible surface: 640.057	Positive charged surface: 374.084	Negative charged surface: 265.973	Volume: 360.375
Hydrophobic surface: 596.413	Hydrophilic surface: 43.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.