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MMsINC code: MMs03954392

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

OC(=O)CCC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C18H18N2O3/c1-2-20-15-6-4-3-5-13(15)14-11-12(7-8-16(14)20)19-17(21)9-10-18(22)23/h3-8,11H,2,9-10H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6079 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.70445	SlogP: 3.8841	Reactive groups: 0

Topological Properties
Globularity: 0.0202006	Sterimol/B1: 2.14426	Sterimol/B2: 2.98612	Sterimol/B3: 3.53819
Sterimol/B4: 7.96915	Sterimol/L: 17.1695

Surface and Volume Properties
Accessible surface: 562.796	Positive charged surface: 340.392	Negative charged surface: 210.871	Volume: 297.875
Hydrophobic surface: 400.652	Hydrophilic surface: 162.144

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03954393
VITASM-ZINC04663261