MMsINC Database Search


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MMsINC code: MMs02295033

Type: Neutral
Formula: C₂₂H₁₅ClN₂O₃

SMILES:

Clc1nc2c3c4c(cc(cc14)-c1ccccc1)C(=O)Nc3cc(OC)c2OC

InChI:

InChI=1/C22H15ClN2O3/c1-27-16-10-15-18-17-13(21(23)25-19(18)20(16)28-2)8-12(9-14(17)22(26)24-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.137 kcal/mol

Physical Properties
Molecular Weight: 390.826 g/mol	logS: -7.74848	SlogP: 5.2913	Reactive groups: 0

Topological Properties
Globularity: 0.0093272	Sterimol/B1: 2.37444	Sterimol/B2: 2.95762	Sterimol/B3: 3.87466
Sterimol/B4: 7.42432	Sterimol/L: 18.3045

Surface and Volume Properties
Accessible surface: 608.372	Positive charged surface: 337.987	Negative charged surface: 241.109	Volume: 344.25
Hydrophobic surface: 505.128	Hydrophilic surface: 103.244

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: 0

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Ions/Tautomers related molecules: no related molecules available.