MMsINC Database Search


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MMsINC code: MMs01145312

Type: Neutral
Formula: C₂₂H₂₁Cl₂N₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc(Cl)cc1

InChI:

InChI=1/C22H21Cl2N3O/c23-15-10-12-17(13-11-15)27-21(22(28)25-16-6-2-1-3-7-16)14-20(26-27)18-8-4-5-9-19(18)24/h4-5,8-14,16H,1-3,6-7H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.747 kcal/mol

Physical Properties
Molecular Weight: 414.336 g/mol	logS: -7.17274	SlogP: 5.9086	Reactive groups: 0

Topological Properties
Globularity: 0.057227	Sterimol/B1: 2.55582	Sterimol/B2: 3.57123	Sterimol/B3: 3.77963
Sterimol/B4: 12.73	Sterimol/L: 16.9967

Surface and Volume Properties
Accessible surface: 669.251	Positive charged surface: 358.357	Negative charged surface: 310.895	Volume: 378.625
Hydrophobic surface: 632.805	Hydrophilic surface: 36.446

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.