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MMsINC code: MMs00755251

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O1CCN(CC1)CCn1c2c(nc1NC(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H24N4O2/c1-16-6-8-17(9-7-16)20(26)23-21-22-18-4-2-3-5-19(18)25(21)11-10-24-12-14-27-15-13-24/h2-9H,10-15H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1608 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.93361	SlogP: 3.19562	Reactive groups: 0

Topological Properties
Globularity: 0.045691	Sterimol/B1: 3.2199	Sterimol/B2: 3.46471	Sterimol/B3: 6.25656
Sterimol/B4: 7.64661	Sterimol/L: 16.5725

Surface and Volume Properties
Accessible surface: 650.242	Positive charged surface: 432.613	Negative charged surface: 217.63	Volume: 359.875
Hydrophobic surface: 572.117	Hydrophilic surface: 78.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00755252
CHEMBRIDGE-ZINC03876381