MMsINC Database Search


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MMsINC code: MMs03088286

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N1CCCCC1)\C=C\c1cc2c(nc1)cccc2

InChI:

InChI=1/C17H18N2O/c20-17(19-10-4-1-5-11-19)9-8-14-12-15-6-2-3-7-16(15)18-13-14/h2-3,6-9,12-13H,1,4-5,10-11H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4176 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.27353	SlogP: 3.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0214023	Sterimol/B1: 2.84346	Sterimol/B2: 3.39674	Sterimol/B3: 3.77805
Sterimol/B4: 4.59892	Sterimol/L: 16.6908

Surface and Volume Properties
Accessible surface: 524.071	Positive charged surface: 338.645	Negative charged surface: 179.89	Volume: 270.875
Hydrophobic surface: 467.546	Hydrophilic surface: 56.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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.