MMsINC Database Search


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MMsINC code: MMs01948013

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)NCc2ccc(cc2)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C21H16ClN3O3/c22-16-7-9-17(10-8-16)27-13-19(26)24-12-14-3-5-15(6-4-14)21-25-20-18(28-21)2-1-11-23-20/h1-11H,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4921 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -7.87717	SlogP: 4.5048	Reactive groups: 0

Topological Properties
Globularity: 0.0297132	Sterimol/B1: 3.34176	Sterimol/B2: 3.61475	Sterimol/B3: 4.10339
Sterimol/B4: 5.89677	Sterimol/L: 22.9193

Surface and Volume Properties
Accessible surface: 688.745	Positive charged surface: 383.674	Negative charged surface: 305.071	Volume: 356.625
Hydrophobic surface: 563.102	Hydrophilic surface: 125.643

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.