MMsINC Database Search


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MMsINC code: MMs01946474

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C1N=C(Nc2nc(cc(n2)C)C)N(C1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19N5O/c1-14-12-15(2)23-20(22-14)25-21-24-19(27)13-26(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4536 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -6.33474	SlogP: 3.57514	Reactive groups: 0

Topological Properties
Globularity: 0.0567217	Sterimol/B1: 3.54418	Sterimol/B2: 3.80819	Sterimol/B3: 5.59813
Sterimol/B4: 6.54244	Sterimol/L: 18.4816

Surface and Volume Properties
Accessible surface: 645.081	Positive charged surface: 384.037	Negative charged surface: 250.125	Volume: 347.75
Hydrophobic surface: 529.499	Hydrophilic surface: 115.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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.