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MMsINC code: MMs00722977

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)CNC1CCCC1

InChI:

InChI=1/C20H22Cl2N2O/c21-13-5-7-19-17(9-13)18-10-14(22)6-8-20(18)24(19)12-16(25)11-23-15-3-1-2-4-15/h5-10,15-16,23,25H,1-4,11-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5174 kcal/mol

Physical Properties
Molecular Weight: 377.315 g/mol	logS: -5.40437	SlogP: 5.2608	Reactive groups: 0

Topological Properties
Globularity: 0.043681	Sterimol/B1: 3.07207	Sterimol/B2: 3.30267	Sterimol/B3: 3.3906
Sterimol/B4: 9.43227	Sterimol/L: 16.9209

Surface and Volume Properties
Accessible surface: 638.429	Positive charged surface: 335.622	Negative charged surface: 291.082	Volume: 353.375
Hydrophobic surface: 595.836	Hydrophilic surface: 42.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00722978
CHEMBRIDGE-ZINC02836638