MMsINC Database Search


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MMsINC code: MMs00381850

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C1N(Cc2ccccc2)C(=NC1)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.802 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.71016	SlogP: 3.32567	Reactive groups: 0

Topological Properties
Globularity: 0.0976303	Sterimol/B1: 2.74517	Sterimol/B2: 3.76849	Sterimol/B3: 4.88643
Sterimol/B4: 7.05244	Sterimol/L: 15.8135

Surface and Volume Properties
Accessible surface: 552.111	Positive charged surface: 350.998	Negative charged surface: 201.114	Volume: 296.375
Hydrophobic surface: 464.763	Hydrophilic surface: 87.348

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.