MMsINC Database Search


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MMsINC code: MMs01134529

Type: Neutral
Formula: C₂₂H₂₁Cl₂N₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1cc(Cl)ccc1

InChI:

InChI=1/C22H21Cl2N3O/c1-15-9-11-26(12-10-15)22(28)21-14-20(18-7-2-3-8-19(18)24)25-27(21)17-6-4-5-16(23)13-17/h2-8,13-15H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.737 kcal/mol

Physical Properties
Molecular Weight: 414.336 g/mol	logS: -6.86498	SlogP: 5.7182	Reactive groups: 0

Topological Properties
Globularity: 0.0725445	Sterimol/B1: 2.42824	Sterimol/B2: 3.80589	Sterimol/B3: 5.04817
Sterimol/B4: 10.2482	Sterimol/L: 15.755

Surface and Volume Properties
Accessible surface: 651.456	Positive charged surface: 343.417	Negative charged surface: 308.039	Volume: 380
Hydrophobic surface: 593.603	Hydrophilic surface: 57.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.