MMsINC Database Search


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MMsINC code: MMs00141443

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C18H21N3O/c1-13(2)21-17-7-5-4-6-16(17)20-18(21)19-12-14-8-10-15(22-3)11-9-14/h4-11,13H,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.404 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.56949	SlogP: 4.5998	Reactive groups: 0

Topological Properties
Globularity: 0.0731985	Sterimol/B1: 2.59413	Sterimol/B2: 2.69559	Sterimol/B3: 4.91041
Sterimol/B4: 7.09258	Sterimol/L: 17.8361

Surface and Volume Properties
Accessible surface: 573.17	Positive charged surface: 377.116	Negative charged surface: 196.054	Volume: 304.625
Hydrophobic surface: 489.394	Hydrophilic surface: 83.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.