MMsINC Database Search


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MMsINC code: MMs01021927

Type: Neutral
Formula: C₂₀H₂₀N₆O₂

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C20H20N6O2/c1-2-26-15-7-4-3-6-14(15)17-18(26)21-20(23-22-17)25-11-9-24(10-12-25)19(27)16-8-5-13-28-16/h3-8,13H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.888 kcal/mol

Physical Properties
Molecular Weight: 376.42 g/mol	logS: -5.6357	SlogP: 2.8212	Reactive groups: 0

Topological Properties
Globularity: 0.0290218	Sterimol/B1: 2.52606	Sterimol/B2: 2.53661	Sterimol/B3: 4.32958
Sterimol/B4: 7.953	Sterimol/L: 19.4243

Surface and Volume Properties
Accessible surface: 631.337	Positive charged surface: 391.557	Negative charged surface: 233.228	Volume: 351.625
Hydrophobic surface: 509.669	Hydrophilic surface: 121.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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.