MMsINC Database Search


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MMsINC code: MMs01852070

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCCC

InChI:

InChI=1/C20H20N4O2/c1-3-4-10-24-19-15(12-14-8-5-7-13(2)17(14)21-19)18(23-24)22-20(25)16-9-6-11-26-16/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8859 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -6.6247	SlogP: 4.80472	Reactive groups: 0

Topological Properties
Globularity: 0.0356996	Sterimol/B1: 2.12861	Sterimol/B2: 2.34862	Sterimol/B3: 4.34075
Sterimol/B4: 12.1108	Sterimol/L: 16.9315

Surface and Volume Properties
Accessible surface: 638.649	Positive charged surface: 388.759	Negative charged surface: 239.714	Volume: 338.375
Hydrophobic surface: 534.839	Hydrophilic surface: 103.81

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.