MMsINC Database Search


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MMsINC code: MMs03008803

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1ccccc1)CC

InChI:

InChI=1/C21H18N4O2/c1-3-27-21(26)17-12-18(15-8-7-11-22-13-15)23-20-19(17)14(2)24-25(20)16-9-5-4-6-10-16/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.485 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.52376	SlogP: 3.96762	Reactive groups: 0

Topological Properties
Globularity: 0.0306715	Sterimol/B1: 2.54058	Sterimol/B2: 3.79101	Sterimol/B3: 5.86266
Sterimol/B4: 8.4286	Sterimol/L: 17.2075

Surface and Volume Properties
Accessible surface: 625.894	Positive charged surface: 390.631	Negative charged surface: 223.951	Volume: 343.75
Hydrophobic surface: 540.187	Hydrophilic surface: 85.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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.