MMsINC Database Search


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MMsINC code: MMs03153899

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(C)c1cc(ccc1)-c1n(C)c(nc1)NCc1ccccc1

InChI:

InChI=1/C18H19N3O/c1-21-17(15-9-6-10-16(11-15)22-2)13-20-18(21)19-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3536 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.49477	SlogP: 4.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0351276	Sterimol/B1: 3.38754	Sterimol/B2: 3.44489	Sterimol/B3: 4.00099
Sterimol/B4: 5.95129	Sterimol/L: 17.7121

Surface and Volume Properties
Accessible surface: 565.359	Positive charged surface: 395.547	Negative charged surface: 169.812	Volume: 298
Hydrophobic surface: 515.295	Hydrophilic surface: 50.064

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.