MMsINC Database Search


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MMsINC code: MMs02610667

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)N(Cc1ccccc1)C)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7951 kcal/mol

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

Topological Properties
Globularity: 0.092175	Sterimol/B1: 1.969	Sterimol/B2: 2.66149	Sterimol/B3: 5.29772
Sterimol/B4: 10.4205	Sterimol/L: 15.5562

Surface and Volume Properties
Accessible surface: 606.086	Positive charged surface: 410.166	Negative charged surface: 185.538	Volume: 353.5
Hydrophobic surface: 536.683	Hydrophilic surface: 69.403

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.