MMsINC Database Search


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MMsINC code: MMs01139512

Type: Neutral
Formula: C₂₂H₂₃Cl₂N₃O

SMILES:

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

InChI:

InChI=1/C22H23Cl2N3O/c1-2-3-4-7-14-25-22(28)21-15-20(18-8-5-6-9-19(18)24)26-27(21)17-12-10-16(23)11-13-17/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1469 kcal/mol

Physical Properties
Molecular Weight: 416.352 g/mol	logS: -7.77624	SlogP: 6.1562	Reactive groups: 0

Topological Properties
Globularity: 0.0192563	Sterimol/B1: 2.91181	Sterimol/B2: 2.92758	Sterimol/B3: 5.78141
Sterimol/B4: 10.2877	Sterimol/L: 19.4352

Surface and Volume Properties
Accessible surface: 721.457	Positive charged surface: 396.713	Negative charged surface: 324.745	Volume: 393.125
Hydrophobic surface: 652.324	Hydrophilic surface: 69.133

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.