MMsINC Database Search


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MMsINC code: MMs00854185

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1nc2c(n1Cc1ccccc1C)cccc2)CC

InChI:

InChI=1/C18H19N3O/c1-3-17(22)20-18-19-15-10-6-7-11-16(15)21(18)12-14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0597 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.95337	SlogP: 4.00792	Reactive groups: 0

Topological Properties
Globularity: 0.184924	Sterimol/B1: 3.86156	Sterimol/B2: 4.03347	Sterimol/B3: 4.58452
Sterimol/B4: 8.44258	Sterimol/L: 13.1087

Surface and Volume Properties
Accessible surface: 549.81	Positive charged surface: 338.626	Negative charged surface: 211.183	Volume: 297
Hydrophobic surface: 465.155	Hydrophilic surface: 84.655

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.