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MMsINC code: MMs02622945

Type: Neutral
Formula: C₂₁H₂₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)cc(\C=C\C(=O)Nc2ccc(N3CCCCC3)cc2)c1OC

InChI:

InChI=1/C21H22Cl2N2O2/c1-27-21-15(13-16(22)14-19(21)23)5-10-20(26)24-17-6-8-18(9-7-17)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,26)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.913 kcal/mol

Physical Properties
Molecular Weight: 405.325 g/mol	logS: -6.06121	SlogP: 5.6442	Reactive groups: 0

Topological Properties
Globularity: 0.0270912	Sterimol/B1: 2.31131	Sterimol/B2: 2.54214	Sterimol/B3: 4.47987
Sterimol/B4: 8.34518	Sterimol/L: 21.0936

Surface and Volume Properties
Accessible surface: 671.231	Positive charged surface: 386.864	Negative charged surface: 284.368	Volume: 373.375
Hydrophobic surface: 607.944	Hydrophilic surface: 63.287

Pharmacophoric Properties
Hydrogen bond donors: 1	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.