MMsINC Database Search


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MMsINC code: MMs00144545

Type: Neutral
Formula: C₂₃H₂₂Cl₂N₂O

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CNc1cc(C)c(cc1)C

InChI:

InChI=1/C23H22Cl2N2O/c1-14-3-6-18(9-15(14)2)26-12-19(28)13-27-22-7-4-16(24)10-20(22)21-11-17(25)5-8-23(21)27/h3-11,19,26,28H,12-13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5399 kcal/mol

Physical Properties
Molecular Weight: 413.348 g/mol	logS: -7.22015	SlogP: 6.45754	Reactive groups: 0

Topological Properties
Globularity: 0.0600443	Sterimol/B1: 3.22314	Sterimol/B2: 5.04631	Sterimol/B3: 6.21843
Sterimol/B4: 6.32141	Sterimol/L: 18.3557

Surface and Volume Properties
Accessible surface: 685.893	Positive charged surface: 325.836	Negative charged surface: 349.737	Volume: 388.25
Hydrophobic surface: 642.593	Hydrophilic surface: 43.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.