MMsINC Database Search


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MMsINC code: MMs00103475

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2219 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.305	SlogP: 4.2145	Reactive groups: 0

Topological Properties
Globularity: 0.0326432	Sterimol/B1: 2.54391	Sterimol/B2: 2.55187	Sterimol/B3: 4.21903
Sterimol/B4: 8.4837	Sterimol/L: 16.6245

Surface and Volume Properties
Accessible surface: 565.906	Positive charged surface: 337.818	Negative charged surface: 228.088	Volume: 296.125
Hydrophobic surface: 453.298	Hydrophilic surface: 112.608

Pharmacophoric Properties
Hydrogen bond donors: 3	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.