MMsINC Database Search


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MMsINC code: MMs03243486

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(CC)c1cc(ccc1O)\C=N\N\C(=N/c1ccccc1)\c1ncccc1

InChI:

InChI=1/C21H20N4O2/c1-2-27-20-14-16(11-12-19(20)26)15-23-25-21(18-10-6-7-13-22-18)24-17-8-4-3-5-9-17/h3-15,26H,2H2,1H3,(H,24,25)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.466 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.3672	SlogP: 3.8879	Reactive groups: 0

Topological Properties
Globularity: 0.0237434	Sterimol/B1: 3.21306	Sterimol/B2: 3.77168	Sterimol/B3: 4.4924
Sterimol/B4: 6.6653	Sterimol/L: 18.5105

Surface and Volume Properties
Accessible surface: 661.582	Positive charged surface: 444.512	Negative charged surface: 217.07	Volume: 352.25
Hydrophobic surface: 519.072	Hydrophilic surface: 142.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.