MMsINC Database Search


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MMsINC code: MMs01209628

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)Cc2oc3cc(ccc3n2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6812 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -6.72502	SlogP: 6.02439	Reactive groups: 0

Topological Properties
Globularity: 0.0659257	Sterimol/B1: 2.55021	Sterimol/B2: 3.68803	Sterimol/B3: 5.18379
Sterimol/B4: 8.98787	Sterimol/L: 18.1382

Surface and Volume Properties
Accessible surface: 675.53	Positive charged surface: 377.564	Negative charged surface: 297.966	Volume: 362.875
Hydrophobic surface: 586.316	Hydrophilic surface: 89.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.