MMsINC Database Search


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MMsINC code: MMs02610271

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C)C

InChI:

InChI=1/C21H24N4O2/c1-14-5-7-16(8-6-14)17-9-18(12-22-11-17)19-10-20(25-15(2)24-19)23-13-21(26-3)27-4/h5-12,21H,13H2,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.192 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.5911	SlogP: 3.85324	Reactive groups: 0

Topological Properties
Globularity: 0.01993	Sterimol/B1: 3.93832	Sterimol/B2: 4.00536	Sterimol/B3: 5.01847
Sterimol/B4: 5.89885	Sterimol/L: 20.6598

Surface and Volume Properties
Accessible surface: 680.194	Positive charged surface: 482.507	Negative charged surface: 181.846	Volume: 369.5
Hydrophobic surface: 586.132	Hydrophilic surface: 94.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.