MMsINC Database Search


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MMsINC code: MMs00870427

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(OCC(C)C)=O

InChI:

InChI=1/C21H20ClNO2/c1-13(2)12-25-21(24)18-11-20(15-5-7-16(22)8-6-15)23-19-9-4-14(3)10-17(18)19/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1081 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -6.68929	SlogP: 5.67642	Reactive groups: 0

Topological Properties
Globularity: 0.0244931	Sterimol/B1: 2.03583	Sterimol/B2: 2.86497	Sterimol/B3: 3.21664
Sterimol/B4: 14.1721	Sterimol/L: 14.755

Surface and Volume Properties
Accessible surface: 639.541	Positive charged surface: 337.641	Negative charged surface: 290.715	Volume: 344.25
Hydrophobic surface: 548.781	Hydrophilic surface: 90.76

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.