MMsINC Database Search


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MMsINC code: MMs00105851

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

Oc1ccccc1-c1nc(N2CCCC2)c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O/c22-16-10-4-2-8-14(16)17-19-15-9-3-1-7-13(15)18(20-17)21-11-5-6-12-21/h1-4,7-10,22H,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.999 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.24918	SlogP: 3.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0653217	Sterimol/B1: 3.23623	Sterimol/B2: 3.38626	Sterimol/B3: 3.51528
Sterimol/B4: 8.69352	Sterimol/L: 12.8964

Surface and Volume Properties
Accessible surface: 519.988	Positive charged surface: 336.048	Negative charged surface: 175.839	Volume: 287.5
Hydrophobic surface: 448.65	Hydrophilic surface: 71.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.