MMsINC Database Search


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MMsINC code: MMs01863043

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O1CCCC1Cn1c2nc3c(nc2nc1-c1ccc(OC)cc1)cccc3

InChI:

InChI=1/C21H20N4O2/c1-26-15-10-8-14(9-11-15)20-24-19-21(25(20)13-16-5-4-12-27-16)23-18-7-3-2-6-17(18)22-19/h2-3,6-11,16H,4-5,12-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.008 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.90297	SlogP: 4.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0343345	Sterimol/B1: 3.37604	Sterimol/B2: 3.55317	Sterimol/B3: 3.77704
Sterimol/B4: 8.50788	Sterimol/L: 18.165

Surface and Volume Properties
Accessible surface: 616.631	Positive charged surface: 431.002	Negative charged surface: 185.63	Volume: 344.125
Hydrophobic surface: 543.349	Hydrophilic surface: 73.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.