MMsINC Database Search


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MMsINC code: MMs01137457

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(NCc1cccnc1)c1cc(NC(=O)C(C)(C)C)ccc1N(C)C

InChI:

InChI=1/C20H26N4O2/c1-20(2,3)19(26)23-15-8-9-17(24(4)5)16(11-15)18(25)22-13-14-7-6-10-21-12-14/h6-12H,13H2,1-5H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.404 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.78294	SlogP: 3.3286	Reactive groups: 0

Topological Properties
Globularity: 0.110257	Sterimol/B1: 2.86368	Sterimol/B2: 4.56245	Sterimol/B3: 5.48373
Sterimol/B4: 8.47751	Sterimol/L: 14.2911

Surface and Volume Properties
Accessible surface: 657.124	Positive charged surface: 487.027	Negative charged surface: 170.097	Volume: 360.875
Hydrophobic surface: 531.497	Hydrophilic surface: 125.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.