MMsINC Database Search


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MMsINC code: MMs00732621

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C21H20ClN3O3/c1-12(2)23-20(26)15-9-5-7-11-17(15)24-21(27)18-13(3)28-25-19(18)14-8-4-6-10-16(14)22/h4-12H,1-3H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5965 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -6.24463	SlogP: 4.69392	Reactive groups: 0

Topological Properties
Globularity: 0.247741	Sterimol/B1: 2.39378	Sterimol/B2: 4.91045	Sterimol/B3: 7.08353
Sterimol/B4: 8.0229	Sterimol/L: 14.2991

Surface and Volume Properties
Accessible surface: 630.688	Positive charged surface: 333.842	Negative charged surface: 296.846	Volume: 368.125
Hydrophobic surface: 529.543	Hydrophilic surface: 101.145

Pharmacophoric Properties
Hydrogen bond donors: 2	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.