MMsINC Database Search


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MMsINC code: MMs00873561

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C20H18ClN3O3/c1-12-18(19(23-27-12)16-6-4-5-7-17(16)21)20(26)22-14-8-10-15(11-9-14)24(3)13(2)25/h4-11H,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.695 kcal/mol

Physical Properties
Molecular Weight: 383.835 g/mol	logS: -5.54754	SlogP: 4.53842	Reactive groups: 0

Topological Properties
Globularity: 0.0768949	Sterimol/B1: 2.19363	Sterimol/B2: 3.72818	Sterimol/B3: 4.13817
Sterimol/B4: 10.3173	Sterimol/L: 16.3319

Surface and Volume Properties
Accessible surface: 631.713	Positive charged surface: 333.819	Negative charged surface: 297.894	Volume: 347.625
Hydrophobic surface: 551.59	Hydrophilic surface: 80.123

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.