MMsINC Database Search


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MMsINC code: MMs03305158

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(C)c1cc2nc(N\N=C\c3c4c(ncc3)cccc4)cc(c2cc1)C

InChI:

InChI=1/C21H18N4O/c1-14-11-21(24-20-12-16(26-2)7-8-17(14)20)25-23-13-15-9-10-22-19-6-4-3-5-18(15)19/h3-13H,1-2H3,(H,24,25)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.741 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.01955	SlogP: 4.54602	Reactive groups: 0

Topological Properties
Globularity: 0.00511917	Sterimol/B1: 2.23998	Sterimol/B2: 2.38679	Sterimol/B3: 2.54548
Sterimol/B4: 9.47248	Sterimol/L: 16.0927

Surface and Volume Properties
Accessible surface: 595.065	Positive charged surface: 386.308	Negative charged surface: 198.716	Volume: 333.625
Hydrophobic surface: 498.923	Hydrophilic surface: 96.142

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.