MMsINC Database Search


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MMsINC code: MMs00831839

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(NC(C)(C)C)c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-18(2,3)21-17-12-8-4-6-10-14(12)19-16(20-17)13-9-5-7-11-15(13)22/h4-11,22H,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2171 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.54748	SlogP: 4.2128	Reactive groups: 0

Topological Properties
Globularity: 0.061281	Sterimol/B1: 2.37729	Sterimol/B2: 2.83649	Sterimol/B3: 4.87157
Sterimol/B4: 9.4229	Sterimol/L: 12.9595

Surface and Volume Properties
Accessible surface: 530.143	Positive charged surface: 309.524	Negative charged surface: 209.547	Volume: 296.875
Hydrophobic surface: 414.695	Hydrophilic surface: 115.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.