MMsINC Database Search


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MMsINC code: MMs02579092

Type: Neutral
Formula: C₂₁H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(OCC)cc2)/C(=N/CCCOC)/C=1

InChI:

InChI=1/C21H22ClNO3/c1-3-25-17-9-10-20-18(13-17)19(23-11-4-12-24-2)14-21(26-20)15-5-7-16(22)8-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3/b23-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.699 kcal/mol

Physical Properties
Molecular Weight: 371.864 g/mol	logS: -6.09955	SlogP: 4.9978	Reactive groups: 0

Topological Properties
Globularity: 0.0145249	Sterimol/B1: 2.50572	Sterimol/B2: 2.68532	Sterimol/B3: 2.77054
Sterimol/B4: 8.04323	Sterimol/L: 19.1907

Surface and Volume Properties
Accessible surface: 648.573	Positive charged surface: 414.565	Negative charged surface: 234.008	Volume: 354.5
Hydrophobic surface: 596.771	Hydrophilic surface: 51.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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.