MMsINC Database Search


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MMsINC code: MMs03106113

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O=C1N(c2nc(ncc2N=C1c1ccccc1)Nc1ccccc1)CCOC

InChI:

InChI=1/C21H19N5O2/c1-28-13-12-26-19-17(24-18(20(26)27)15-8-4-2-5-9-15)14-22-21(25-19)23-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.043 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -5.43218	SlogP: 3.334	Reactive groups: 0

Topological Properties
Globularity: 0.0377967	Sterimol/B1: 2.26887	Sterimol/B2: 2.49146	Sterimol/B3: 4.97129
Sterimol/B4: 10.3728	Sterimol/L: 18.0247

Surface and Volume Properties
Accessible surface: 647.116	Positive charged surface: 458.323	Negative charged surface: 188.793	Volume: 355
Hydrophobic surface: 570.363	Hydrophilic surface: 76.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.