MMsINC Database Search


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MMsINC code: MMs03109378

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1nc(ncc1)-c1cccnc1

InChI:

InChI=1/C18H18N4O2/c1-23-15-6-5-13(16(10-15)24-2)12-21-17-7-9-20-18(22-17)14-4-3-8-19-11-14/h3-11H,12H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0489 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.69164	SlogP: 3.4343	Reactive groups: 0

Topological Properties
Globularity: 0.108862	Sterimol/B1: 2.51312	Sterimol/B2: 3.1781	Sterimol/B3: 6.69437
Sterimol/B4: 6.98825	Sterimol/L: 18.6341

Surface and Volume Properties
Accessible surface: 605.828	Positive charged surface: 466.388	Negative charged surface: 133.746	Volume: 312.5
Hydrophobic surface: 522.211	Hydrophilic surface: 83.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.