MMsINC Database Search


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MMsINC code: MMs00942891

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1oc2cc(NC(=O)Cc3ccc(OC)cc3)ccc2n1

InChI:

InChI=1/C22H17ClN2O3/c1-27-18-8-5-14(6-9-18)11-21(26)24-17-7-10-19-20(13-17)28-22(25-19)15-3-2-4-16(23)12-15/h2-10,12-13H,11H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0999 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.51668	SlogP: 5.33797	Reactive groups: 0

Topological Properties
Globularity: 0.0405564	Sterimol/B1: 2.26579	Sterimol/B2: 3.65694	Sterimol/B3: 5.23224
Sterimol/B4: 8.74147	Sterimol/L: 19.3349

Surface and Volume Properties
Accessible surface: 671.188	Positive charged surface: 390.539	Negative charged surface: 280.648	Volume: 361.125
Hydrophobic surface: 583.941	Hydrophilic surface: 87.247

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.