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MMsINC code: MMs02168604

Type: Neutral
Formula: C₂₂H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)COc1cccnc1NC(=O)c1ccc(cc1)CCC

InChI:

InChI=1/C22H20Cl2N2O2/c1-2-4-15-6-9-17(10-7-15)22(27)26-21-20(5-3-12-25-21)28-14-16-8-11-18(23)19(24)13-16/h3,5-13H,2,4,14H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.279 kcal/mol

Physical Properties
Molecular Weight: 415.32 g/mol	logS: -7.19921	SlogP: 6.43857	Reactive groups: 0

Topological Properties
Globularity: 0.0449033	Sterimol/B1: 3.08105	Sterimol/B2: 5.38032	Sterimol/B3: 6.58587
Sterimol/B4: 8.69307	Sterimol/L: 16.1838

Surface and Volume Properties
Accessible surface: 709.956	Positive charged surface: 382.283	Negative charged surface: 327.673	Volume: 383.125
Hydrophobic surface: 630.311	Hydrophilic surface: 79.645

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

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Ions/Tautomers related molecules: no related molecules available.