MMsINC Database Search


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MMsINC code: MMs01751246

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3C)CC)c1ccccc1C

InChI:

InChI=1/C21H20N4O/c1-4-25-20-17(12-15-10-7-9-14(3)18(15)22-20)19(24-25)23-21(26)16-11-6-5-8-13(16)2/h5-12H,4H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6406 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -6.63006	SlogP: 4.73994	Reactive groups: 0

Topological Properties
Globularity: 0.0165715	Sterimol/B1: 2.03355	Sterimol/B2: 2.49744	Sterimol/B3: 3.53762
Sterimol/B4: 9.57588	Sterimol/L: 17.2683

Surface and Volume Properties
Accessible surface: 618.056	Positive charged surface: 382.088	Negative charged surface: 225.694	Volume: 339.125
Hydrophobic surface: 541.137	Hydrophilic surface: 76.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.