MMsINC Database Search


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MMsINC code: MMs03154136

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O

SMILES:

Clc1ccccc1CNc1ncc(n1CCOC)-c1ccc(Cl)cc1

InChI:

InChI=1/C19H19Cl2N3O/c1-25-11-10-24-18(14-6-8-16(20)9-7-14)13-23-19(24)22-12-15-4-2-3-5-17(15)21/h2-9,13H,10-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1561 kcal/mol

Physical Properties
Molecular Weight: 376.287 g/mol	logS: -6.05561	SlogP: 5.6482	Reactive groups: 0

Topological Properties
Globularity: 0.0614205	Sterimol/B1: 2.39546	Sterimol/B2: 3.27381	Sterimol/B3: 4.80599
Sterimol/B4: 8.97704	Sterimol/L: 18.556

Surface and Volume Properties
Accessible surface: 632.589	Positive charged surface: 360.069	Negative charged surface: 272.52	Volume: 346.25
Hydrophobic surface: 591.879	Hydrophilic surface: 40.71

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.