MMsINC Database Search


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MMsINC code: MMs02818596

Type: Neutral
Formula: C₁₉H₂₂N₆

SMILES:

n1c(-c2ccccc2)c(NCCCc2ccc(N)cc2)c(nc1N)N

InChI:

InChI=1/C19H22N6/c20-15-10-8-13(9-11-15)5-4-12-23-17-16(14-6-2-1-3-7-14)24-19(22)25-18(17)21/h1-3,6-11,23H,4-5,12,20H2,(H4,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.551 kcal/mol

Physical Properties
Molecular Weight: 334.427 g/mol	logS: -4.58616	SlogP: 2.93487	Reactive groups: 0

Topological Properties
Globularity: 0.0348167	Sterimol/B1: 2.51477	Sterimol/B2: 2.74055	Sterimol/B3: 3.62388
Sterimol/B4: 9.68144	Sterimol/L: 17.6252

Surface and Volume Properties
Accessible surface: 616.661	Positive charged surface: 409.099	Negative charged surface: 203.504	Volume: 333.375
Hydrophobic surface: 368.125	Hydrophilic surface: 248.536

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.