MMsINC Database Search


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MMsINC code: MMs02609987

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃

SMILES:

Clc1nc(Oc2ccccc2C(OC)=O)nc(NC(C)c2ccccc2)c1

InChI:

InChI=1/C20H18ClN3O3/c1-13(14-8-4-3-5-9-14)22-18-12-17(21)23-20(24-18)27-16-11-7-6-10-15(16)19(25)26-2/h3-13H,1-2H3,(H,22,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9507 kcal/mol

Physical Properties
Molecular Weight: 383.835 g/mol	logS: -6.3023	SlogP: 4.9775	Reactive groups: 0

Topological Properties
Globularity: 0.0759249	Sterimol/B1: 2.53341	Sterimol/B2: 4.65757	Sterimol/B3: 5.06156
Sterimol/B4: 8.31094	Sterimol/L: 17.8394

Surface and Volume Properties
Accessible surface: 656.819	Positive charged surface: 366.348	Negative charged surface: 290.471	Volume: 351.75
Hydrophobic surface: 565.88	Hydrophilic surface: 90.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.