MMsINC Database Search


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MMsINC code: MMs01135208

Type: Neutral
Formula: C₂₁H₂₁Cl₂N₃O

SMILES:

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

InChI:

InChI=1/C21H21Cl2N3O/c1-2-3-6-13-24-21(27)20-14-19(17-7-4-5-8-18(17)23)25-26(20)16-11-9-15(22)10-12-16/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1801 kcal/mol

Physical Properties
Molecular Weight: 402.325 g/mol	logS: -7.26102	SlogP: 5.7661	Reactive groups: 0

Topological Properties
Globularity: 0.0224223	Sterimol/B1: 2.91461	Sterimol/B2: 2.92794	Sterimol/B3: 5.84981
Sterimol/B4: 10.1186	Sterimol/L: 18.2811

Surface and Volume Properties
Accessible surface: 686.19	Positive charged surface: 367.661	Negative charged surface: 318.529	Volume: 372.875
Hydrophobic surface: 616.334	Hydrophilic surface: 69.856

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.