MMsINC Database Search


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MMsINC code: MMs03154020

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)CNc1ncc(n1C)-c1ccc(OCC)cc1

InChI:

InChI=1/C19H19Cl2N3O/c1-3-25-15-7-5-14(6-8-15)18-12-23-19(24(18)2)22-11-13-4-9-16(20)17(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7394 kcal/mol

Physical Properties
Molecular Weight: 376.287 g/mol	logS: -6.29056	SlogP: 6.0303	Reactive groups: 0

Topological Properties
Globularity: 0.0295565	Sterimol/B1: 3.48561	Sterimol/B2: 3.86476	Sterimol/B3: 4.69804
Sterimol/B4: 4.79781	Sterimol/L: 21.8939

Surface and Volume Properties
Accessible surface: 641.174	Positive charged surface: 368.925	Negative charged surface: 272.249	Volume: 347.75
Hydrophobic surface: 569.541	Hydrophilic surface: 71.633

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.