MMsINC Database Search


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MMsINC code: MMs01952183

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC

InChI:

InChI=1/C21H20N4O2/c1-3-25-20-17(13-15-7-5-6-8-18(15)22-20)19(24-25)23-21(26)14-9-11-16(12-10-14)27-4-2/h5-13H,3-4H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8223 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -6.37326	SlogP: 4.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0111667	Sterimol/B1: 2.05421	Sterimol/B2: 2.34467	Sterimol/B3: 3.45196
Sterimol/B4: 10.1927	Sterimol/L: 19.0559

Surface and Volume Properties
Accessible surface: 652.262	Positive charged surface: 408.571	Negative charged surface: 233.515	Volume: 349.125
Hydrophobic surface: 529.871	Hydrophilic surface: 122.391

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.