MMsINC Database Search


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MMsINC code: MMs03154115

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)CNc1ncc(n1C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C19H19Cl2N3/c1-12-4-6-15(8-13(12)2)18-11-23-19(24(18)3)22-10-14-5-7-16(20)17(21)9-14/h4-9,11H,10H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2397 kcal/mol

Physical Properties
Molecular Weight: 360.288 g/mol	logS: -6.86081	SlogP: 6.24844	Reactive groups: 0

Topological Properties
Globularity: 0.0360249	Sterimol/B1: 2.99598	Sterimol/B2: 3.76344	Sterimol/B3: 4.80047
Sterimol/B4: 5.36214	Sterimol/L: 19.6023

Surface and Volume Properties
Accessible surface: 629.054	Positive charged surface: 346.108	Negative charged surface: 282.946	Volume: 341.25
Hydrophobic surface: 585.995	Hydrophilic surface: 43.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.