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MMsINC code: MMs00778779

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1nc(nc2c1cccc2)N1CCN(CC1)C

InChI:

InChI=1/C21H25N5O2/c1-25-10-12-26(13-11-25)21-23-17-7-5-4-6-16(17)20(24-21)22-18-9-8-15(27-2)14-19(18)28-3/h4-9,14H,10-13H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.768 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -4.74264	SlogP: 3.1424	Reactive groups: 0

Topological Properties
Globularity: 0.0681842	Sterimol/B1: 2.88735	Sterimol/B2: 4.39395	Sterimol/B3: 4.44355
Sterimol/B4: 10.9374	Sterimol/L: 15.7908

Surface and Volume Properties
Accessible surface: 660.318	Positive charged surface: 531.241	Negative charged surface: 123.384	Volume: 370.375
Hydrophobic surface: 595.117	Hydrophilic surface: 65.201

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

MMs00778780
CHEMBRIDGE-ZINC04703351