MMsINC Database Search


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MMsINC code: MMs03364550

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCNCCCl)c2cc1

InChI:

InChI=1/C18H19Cl2N3O/c1-24-13-3-5-16-15(11-13)18(22-9-8-21-7-6-19)14-4-2-12(20)10-17(14)23-16/h2-5,10-11,21H,6-9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.021 kcal/mol

Physical Properties
Molecular Weight: 364.276 g/mol	logS: -4.93345	SlogP: 4.2903	Reactive groups: 1

Topological Properties
Globularity: 0.0510583	Sterimol/B1: 2.51571	Sterimol/B2: 3.00737	Sterimol/B3: 3.36543
Sterimol/B4: 13.1139	Sterimol/L: 16.0099

Surface and Volume Properties
Accessible surface: 624.646	Positive charged surface: 361.332	Negative charged surface: 253.325	Volume: 335.75
Hydrophobic surface: 478.985	Hydrophilic surface: 145.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.