MMsINC Database Search


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MMsINC code: MMs02610784

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)N(Cc1ccccc1)C)-c1ccncc1

InChI:

InChI=1/C22H19N5/c1-27(16-17-5-3-2-4-6-17)21-15-20(18-7-11-23-12-8-18)25-22(26-21)19-9-13-24-14-10-19/h2-15H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.998 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.85887	SlogP: 4.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0940741	Sterimol/B1: 2.29772	Sterimol/B2: 2.68115	Sterimol/B3: 5.25219
Sterimol/B4: 10.438	Sterimol/L: 15.2625

Surface and Volume Properties
Accessible surface: 606.653	Positive charged surface: 414.865	Negative charged surface: 181.407	Volume: 355.375
Hydrophobic surface: 537.099	Hydrophilic surface: 69.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.