MMsINC Database Search


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MMsINC code: MMs01856122

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

o1nc(nc1-c1ccncc1)-c1ccc(nc1OCC)-c1ccc(OC)cc1

InChI:

InChI=1/C21H18N4O3/c1-3-27-21-17(19-24-20(28-25-19)15-10-12-22-13-11-15)8-9-18(23-21)14-4-6-16(26-2)7-5-14/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.49 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -6.6557	SlogP: 4.2679	Reactive groups: 0

Topological Properties
Globularity: 0.00417324	Sterimol/B1: 2.32991	Sterimol/B2: 2.37495	Sterimol/B3: 2.3754
Sterimol/B4: 10.2251	Sterimol/L: 21.1362

Surface and Volume Properties
Accessible surface: 658.333	Positive charged surface: 442.2	Negative charged surface: 210.597	Volume: 354.875
Hydrophobic surface: 544.163	Hydrophilic surface: 114.17

Pharmacophoric Properties
Hydrogen bond donors: 0	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.