MMsINC Database Search


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MMsINC code: MMs01963018

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O2/c22-17-9-5-14(6-10-17)12-19(26)24-13-15-3-7-16(8-4-15)21-25-20-18(27-21)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)=74.295 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -7.86182	SlogP: 4.66847	Reactive groups: 0

Topological Properties
Globularity: 0.0232353	Sterimol/B1: 2.44372	Sterimol/B2: 3.32034	Sterimol/B3: 4.22268
Sterimol/B4: 4.22628	Sterimol/L: 23.2291

Surface and Volume Properties
Accessible surface: 665.303	Positive charged surface: 378.452	Negative charged surface: 286.851	Volume: 348.25
Hydrophobic surface: 557.239	Hydrophilic surface: 108.064

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.