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MMsINC code: MMs03547045

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1CCN(CC1)CCCc1c(c2c(cc1O)cccc2)C(=O)N

InChI:

InChI=1/C18H22N2O3/c19-18(22)17-14-5-2-1-4-13(14)12-16(21)15(17)6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12,21H,3,6-11H2,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4416 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.5791	SlogP: 1.90907	Reactive groups: 0

Topological Properties
Globularity: 0.0864025	Sterimol/B1: 2.95208	Sterimol/B2: 4.12362	Sterimol/B3: 5.30109
Sterimol/B4: 5.31697	Sterimol/L: 16.718

Surface and Volume Properties
Accessible surface: 558.734	Positive charged surface: 382.408	Negative charged surface: 165.824	Volume: 308.125
Hydrophobic surface: 427.151	Hydrophilic surface: 131.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03547046
PUBCHEM-ZINC06118005