MMsINC Database Search


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MMsINC code: MMs01851443

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₅

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(N3CC(CC(C3)C)C)c2nc1

InChI:

InChI=1/C19H21Cl2N5/c1-12-6-13(2)8-25(7-12)18-17-19(23-10-22-18)26(11-24-17)9-14-15(20)4-3-5-16(14)21/h3-5,10-13H,6-9H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.464 kcal/mol

Physical Properties
Molecular Weight: 390.318 g/mol	logS: -5.99879	SlogP: 4.9301	Reactive groups: 0

Topological Properties
Globularity: 0.102924	Sterimol/B1: 2.58575	Sterimol/B2: 3.5517	Sterimol/B3: 4.37892
Sterimol/B4: 6.91224	Sterimol/L: 15.6875

Surface and Volume Properties
Accessible surface: 604.029	Positive charged surface: 398.944	Negative charged surface: 205.085	Volume: 355
Hydrophobic surface: 490.863	Hydrophilic surface: 113.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.