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MMsINC code: MMs00648632

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O1CCN(CC1)c1ccc(Nc2nc(nc3c2cccc3)C(OCC)=O)cc1

InChI:

InChI=1/C21H22N4O3/c1-2-28-21(26)20-23-18-6-4-3-5-17(18)19(24-20)22-15-7-9-16(10-8-15)25-11-13-27-14-12-25/h3-10H,2,11-14H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.334 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -4.82565	SlogP: 3.3867	Reactive groups: 0

Topological Properties
Globularity: 0.0226743	Sterimol/B1: 2.56072	Sterimol/B2: 2.89157	Sterimol/B3: 3.13408
Sterimol/B4: 11.5588	Sterimol/L: 17.0702

Surface and Volume Properties
Accessible surface: 661.219	Positive charged surface: 460.064	Negative charged surface: 195.772	Volume: 360.875
Hydrophobic surface: 526.093	Hydrophilic surface: 135.126

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.