MMsINC Database Search


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MMsINC code: MMs00256918

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

OCCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O/c1-13-7-9-14(10-8-13)17-20-16-6-3-2-5-15(16)18(21-17)19-11-4-12-22/h2-3,5-10,22H,4,11-12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5555 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.40095	SlogP: 3.39952	Reactive groups: 0

Topological Properties
Globularity: 0.0123857	Sterimol/B1: 2.37745	Sterimol/B2: 2.51209	Sterimol/B3: 4.70052
Sterimol/B4: 9.26342	Sterimol/L: 15.0431

Surface and Volume Properties
Accessible surface: 574.087	Positive charged surface: 361.346	Negative charged surface: 202.12	Volume: 297.625
Hydrophobic surface: 477.131	Hydrophilic surface: 96.956

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.