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MMsINC code: MMs01636843

Type: Neutral
Formula: C₁₈H₂₃N₂O₃+

SMILES:

o1cccc1C([NH+]1CCCC1)CNC(=O)c1ccccc1OC

InChI:

InChI=1/C18H22N2O3/c1-22-16-8-3-2-7-14(16)18(21)19-13-15(17-9-6-12-23-17)20-10-4-5-11-20/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,19,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5735 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.52674	SlogP: 1.5335	Reactive groups: 0

Topological Properties
Globularity: 0.112625	Sterimol/B1: 2.21288	Sterimol/B2: 4.14463	Sterimol/B3: 5.13613
Sterimol/B4: 6.66469	Sterimol/L: 15.3663

Surface and Volume Properties
Accessible surface: 576.36	Positive charged surface: 411.887	Negative charged surface: 164.473	Volume: 318.375
Hydrophobic surface: 526.406	Hydrophilic surface: 49.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01636844
ENAMINE-ZINC05704773