MMsINC Database Search


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MMsINC code: MMs02220161

Type: Neutral
Formula: C₁₉H₂₂N₆O₂

SMILES:

O=C1N(c2nc(nc(c2N=C1C(=O)NCc1ccccc1)C)NCC)CC

InChI:

InChI=1/C19H22N6O2/c1-4-20-19-22-12(3)14-16(24-19)25(5-2)18(27)15(23-14)17(26)21-11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,21,26)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.966 kcal/mol

Physical Properties
Molecular Weight: 366.425 g/mol	logS: -4.60606	SlogP: 2.23862	Reactive groups: 0

Topological Properties
Globularity: 0.0413388	Sterimol/B1: 2.53609	Sterimol/B2: 3.61178	Sterimol/B3: 3.82138
Sterimol/B4: 8.66523	Sterimol/L: 17.6935

Surface and Volume Properties
Accessible surface: 670.52	Positive charged surface: 465.064	Negative charged surface: 205.455	Volume: 352.5
Hydrophobic surface: 492.243	Hydrophilic surface: 178.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.