MMsINC Database Search


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MMsINC code: MMs00595378

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

o1nc(nc1CNc1ccc(cc1)C(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5855 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -6.25245	SlogP: 4.7385	Reactive groups: 0

Topological Properties
Globularity: 0.036969	Sterimol/B1: 3.04273	Sterimol/B2: 3.08316	Sterimol/B3: 4.17646
Sterimol/B4: 5.22995	Sterimol/L: 19.432

Surface and Volume Properties
Accessible surface: 580.589	Positive charged surface: 343.519	Negative charged surface: 237.069	Volume: 297.75
Hydrophobic surface: 468.067	Hydrophilic surface: 112.522

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.