MMsINC Database Search


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MMsINC code: MMs01619825

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nn(cc1C(=O)NC(CC)CO)-c1ccccc1

InChI:

InChI=1/C20H20ClN3O2/c1-2-16(13-25)22-20(26)18-12-24(17-6-4-3-5-7-17)23-19(18)14-8-10-15(21)11-9-14/h3-12,16,25H,2,13H2,1H3,(H,22,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8723 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.14083	SlogP: 3.6934	Reactive groups: 0

Topological Properties
Globularity: 0.101068	Sterimol/B1: 2.04482	Sterimol/B2: 2.80304	Sterimol/B3: 6.47908
Sterimol/B4: 11.8212	Sterimol/L: 14.7219

Surface and Volume Properties
Accessible surface: 646.283	Positive charged surface: 347.967	Negative charged surface: 298.316	Volume: 349.125
Hydrophobic surface: 535.535	Hydrophilic surface: 110.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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.