MMsINC Database Search


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MMsINC code: MMs00686273

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)c2ccccc2OCC)ccc1Cl

InChI:

InChI=1/C19H21Cl2N3O2/c1-2-26-18-6-4-3-5-17(18)23-9-11-24(12-10-23)19(25)22-14-7-8-15(20)16(21)13-14/h3-8,13H,2,9-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.677 kcal/mol

Physical Properties
Molecular Weight: 394.302 g/mol	logS: -5.03896	SlogP: 4.7462	Reactive groups: 0

Topological Properties
Globularity: 0.0637476	Sterimol/B1: 2.00153	Sterimol/B2: 3.6532	Sterimol/B3: 3.77128
Sterimol/B4: 8.5603	Sterimol/L: 19.0129

Surface and Volume Properties
Accessible surface: 658.436	Positive charged surface: 386.268	Negative charged surface: 272.168	Volume: 356.375
Hydrophobic surface: 590.026	Hydrophilic surface: 68.41

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.