MMsINC Database Search


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MMsINC code: MMs01441918

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

OCCNc1nc2c(n1CC(=O)Nc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C21H20N4O2/c26-13-12-22-21-24-18-9-3-4-11-19(18)25(21)14-20(27)23-17-10-5-7-15-6-1-2-8-16(15)17/h1-11,26H,12-14H2,(H,22,24)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4782 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -5.76856	SlogP: 3.4988	Reactive groups: 0

Topological Properties
Globularity: 0.110681	Sterimol/B1: 3.33374	Sterimol/B2: 5.33279	Sterimol/B3: 6.02369
Sterimol/B4: 7.26027	Sterimol/L: 16.1282

Surface and Volume Properties
Accessible surface: 634.911	Positive charged surface: 395.029	Negative charged surface: 229.524	Volume: 347.125
Hydrophobic surface: 524.425	Hydrophilic surface: 110.486

Pharmacophoric Properties
Hydrogen bond donors: 3	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.