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MMsINC code: MMs02808855

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

OC(=O)CCCn1c2c(nc1Cc1ccccc1)cccc2

InChI:

InChI=1/C18H18N2O2/c21-18(22)11-6-12-20-16-10-5-4-9-15(16)19-17(20)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5002 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.41287	SlogP: 3.75827	Reactive groups: 0

Topological Properties
Globularity: 0.127951	Sterimol/B1: 2.56471	Sterimol/B2: 3.65902	Sterimol/B3: 4.90769
Sterimol/B4: 8.7915	Sterimol/L: 14.4164

Surface and Volume Properties
Accessible surface: 548.4	Positive charged surface: 323.438	Negative charged surface: 224.962	Volume: 292.25
Hydrophobic surface: 429.771	Hydrophilic surface: 118.629

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

MMs02808856
PUBCHEM-ZINC01460676