MMsINC Database Search


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MMsINC code: MMs00986942

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc2nc(oc2cc1)-c1ccncc1

InChI:

InChI=1/C21H16ClN3O3/c1-2-27-18-5-3-14(11-16(18)22)20(26)24-15-4-6-19-17(12-15)25-21(28-19)13-7-9-23-10-8-13/h3-12H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0139 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -6.52428	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.00831638	Sterimol/B1: 2.87335	Sterimol/B2: 3.25035	Sterimol/B3: 4.12304
Sterimol/B4: 6.25757	Sterimol/L: 22.106

Surface and Volume Properties
Accessible surface: 664.394	Positive charged surface: 394.387	Negative charged surface: 270.007	Volume: 354.75
Hydrophobic surface: 546.733	Hydrophilic surface: 117.661

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.