MMsINC Database Search


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MMsINC code: MMs03110035

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nc(NCCOC)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8384 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -5.12082	SlogP: 3.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0159397	Sterimol/B1: 2.43225	Sterimol/B2: 2.65214	Sterimol/B3: 3.54126
Sterimol/B4: 9.53224	Sterimol/L: 17.419

Surface and Volume Properties
Accessible surface: 591.287	Positive charged surface: 419.593	Negative charged surface: 160.928	Volume: 305.5
Hydrophobic surface: 527.369	Hydrophilic surface: 63.918

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.