MMsINC Database Search


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MMsINC code: MMs02096806

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc2c(ncnc2NCCc2ccccc2)cc1OC

InChI:

InChI=1/C18H19N3O2/c1-22-16-10-14-15(11-17(16)23-2)20-12-21-18(14)19-9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9289 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.17227	SlogP: 3.30157	Reactive groups: 0

Topological Properties
Globularity: 0.0378298	Sterimol/B1: 2.47916	Sterimol/B2: 3.61238	Sterimol/B3: 3.62272
Sterimol/B4: 9.05256	Sterimol/L: 18.7404

Surface and Volume Properties
Accessible surface: 589.25	Positive charged surface: 431.72	Negative charged surface: 151.272	Volume: 304
Hydrophobic surface: 489.744	Hydrophilic surface: 99.506

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.