MMsINC Database Search


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MMsINC code: MMs01115318

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(OCC(C)C)=O)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2321 kcal/mol

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

Topological Properties
Globularity: 0.0209548	Sterimol/B1: 2.35638	Sterimol/B2: 2.744	Sterimol/B3: 3.34107
Sterimol/B4: 11.2744	Sterimol/L: 15.7074

Surface and Volume Properties
Accessible surface: 626.91	Positive charged surface: 335.951	Negative charged surface: 280.339	Volume: 344
Hydrophobic surface: 538.884	Hydrophilic surface: 88.026

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.