MMsINC Database Search


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MMsINC code: MMs00887664

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccc(OCc2oc(cc2)C(=O)Nc2nc3c(n2C)cccc3)cc1C

InChI:

InChI=1/C21H18ClN3O3/c1-13-11-14(7-9-16(13)22)27-12-15-8-10-19(28-15)20(26)24-21-23-17-5-3-4-6-18(17)25(21)2/h3-11H,12H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0408 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -6.88785	SlogP: 5.58502	Reactive groups: 0

Topological Properties
Globularity: 0.0417238	Sterimol/B1: 2.43285	Sterimol/B2: 2.53547	Sterimol/B3: 5.89032
Sterimol/B4: 7.39121	Sterimol/L: 21.5095

Surface and Volume Properties
Accessible surface: 684.252	Positive charged surface: 384.536	Negative charged surface: 299.716	Volume: 359.875
Hydrophobic surface: 591.603	Hydrophilic surface: 92.649

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: 1

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Ions/Tautomers related molecules: no related molecules available.