MMsINC Database Search


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MMsINC code: MMs02169193

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OCCCCn1c2c(nc1-c1ccccc1)cccc2

InChI:

InChI=1/C17H18N2O/c20-13-7-6-12-19-16-11-5-4-10-15(16)18-17(19)14-8-2-1-3-9-14/h1-5,8-11,20H,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0979 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.58525	SlogP: 3.7422	Reactive groups: 0

Topological Properties
Globularity: 0.0601908	Sterimol/B1: 2.94583	Sterimol/B2: 3.22467	Sterimol/B3: 3.23255
Sterimol/B4: 9.66989	Sterimol/L: 12.8

Surface and Volume Properties
Accessible surface: 517.666	Positive charged surface: 323.47	Negative charged surface: 194.196	Volume: 274
Hydrophobic surface: 443.383	Hydrophilic surface: 74.283

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.