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MMsINC code: MMs03547046

Type: Ionized
Formula: C₁₈H₂₃N₂O₃+

SMILES:

O1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.739 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.55471	SlogP: 0.49197	Reactive groups: 0

Topological Properties
Globularity: 0.0868251	Sterimol/B1: 2.96392	Sterimol/B2: 4.79682	Sterimol/B3: 5.13496
Sterimol/B4: 5.20082	Sterimol/L: 17.0034

Surface and Volume Properties
Accessible surface: 571.185	Positive charged surface: 408.477	Negative charged surface: 153.016	Volume: 313.5
Hydrophobic surface: 410.554	Hydrophilic surface: 160.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03547045
PUBCHEM-ZINC06118005