MMsINC Database Search


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MMsINC code: MMs00432970

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1occc1

InChI:

InChI=1/C21H17ClN2O3/c22-18-11-5-4-9-16(18)14-23-21(26)19(13-17-10-6-12-27-17)24-20(25)15-7-2-1-3-8-15/h1-13H,14H2,(H,23,26)(H,24,25)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.275 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.29661	SlogP: 4.2867	Reactive groups: 0

Topological Properties
Globularity: 0.0608034	Sterimol/B1: 2.68199	Sterimol/B2: 3.60084	Sterimol/B3: 4.59704
Sterimol/B4: 8.63371	Sterimol/L: 18.3551

Surface and Volume Properties
Accessible surface: 650.219	Positive charged surface: 316.855	Negative charged surface: 333.364	Volume: 352.5
Hydrophobic surface: 582.754	Hydrophilic surface: 67.465

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.