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MMsINC code: MMs01208332

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

o1cccc1C(=O)Nc1c(ncnc1N1CCCC1)-c1cc(OCC)ccc1

InChI:

InChI=1/C21H22N4O3/c1-2-27-16-8-5-7-15(13-16)18-19(24-21(26)17-9-6-12-28-17)20(23-14-22-18)25-10-3-4-11-25/h5-9,12-14H,2-4,10-11H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.466 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -5.57312	SlogP: 3.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0757629	Sterimol/B1: 2.90611	Sterimol/B2: 4.61685	Sterimol/B3: 5.25185
Sterimol/B4: 7.80951	Sterimol/L: 17.0985

Surface and Volume Properties
Accessible surface: 640.174	Positive charged surface: 430.869	Negative charged surface: 207.395	Volume: 362
Hydrophobic surface: 509.874	Hydrophilic surface: 130.3

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: no related molecules available.