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MMsINC code: MMs01531575

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O

SMILES:

Clc1cc(C(N2CCCC2)c2ccc(Cl)cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H18Cl2N2O/c21-14-7-5-13(6-8-14)19(24-10-1-2-11-24)16-12-17(22)15-4-3-9-23-18(15)20(16)25/h3-9,12,19,25H,1-2,10-11H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1313 kcal/mol

Physical Properties
Molecular Weight: 373.283 g/mol	logS: -5.27178	SlogP: 5.5279	Reactive groups: 0

Topological Properties
Globularity: 0.194472	Sterimol/B1: 4.34574	Sterimol/B2: 4.79301	Sterimol/B3: 5.51694
Sterimol/B4: 7.53853	Sterimol/L: 14.0053

Surface and Volume Properties
Accessible surface: 591.839	Positive charged surface: 330.908	Negative charged surface: 255.395	Volume: 338.375
Hydrophobic surface: 539.868	Hydrophilic surface: 51.971

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

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Ions/Tautomers related molecules

MMs01531576
ENAMINE-ZINC04139967