MMsINC Database Search


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MMsINC code: MMs00149349

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O₂

SMILES:

Clc1ccccc1N1CCN(CC1)C1CC(=O)N(C1=O)c1cc(Cl)ccc1

InChI:

InChI=1/C20H19Cl2N3O2/c21-14-4-3-5-15(12-14)25-19(26)13-18(20(25)27)24-10-8-23(9-11-24)17-7-2-1-6-16(17)22/h1-7,12,18H,8-11,13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.533 kcal/mol

Physical Properties
Molecular Weight: 404.297 g/mol	logS: -5.13611	SlogP: 3.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0782721	Sterimol/B1: 3.30593	Sterimol/B2: 3.41026	Sterimol/B3: 4.42254
Sterimol/B4: 6.71203	Sterimol/L: 17.9127

Surface and Volume Properties
Accessible surface: 635.051	Positive charged surface: 325.447	Negative charged surface: 309.604	Volume: 357.75
Hydrophobic surface: 557.334	Hydrophilic surface: 77.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.