MMsINC Database Search


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MMsINC code: MMs01059060

Type: Neutral
Formula: C₁₉H₂₄N₆

SMILES:

n1c(Nc2ccccc2)c2c(nc1N1CC(CC(C1)C)C)n(nc2)C

InChI:

InChI=1/C19H24N6/c1-13-9-14(2)12-25(11-13)19-22-17(21-15-7-5-4-6-8-15)16-10-20-24(3)18(16)23-19/h4-8,10,13-14H,9,11-12H2,1-3H3,(H,21,22,23)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9813 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -4.84739	SlogP: 3.9484	Reactive groups: 0

Topological Properties
Globularity: 0.0760068	Sterimol/B1: 2.47932	Sterimol/B2: 4.48329	Sterimol/B3: 7.03036
Sterimol/B4: 7.40195	Sterimol/L: 13.7017

Surface and Volume Properties
Accessible surface: 592.07	Positive charged surface: 439.539	Negative charged surface: 147.142	Volume: 337.5
Hydrophobic surface: 488.529	Hydrophilic surface: 103.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.