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MMsINC code: MMs01454631

Type: Neutral
Formula: C₁₈H₂₅N₂O₃+

SMILES:

o1cccc1C([NH+](C)C)CNC(=O)CCOc1cc(ccc1)C

InChI:

InChI=1/C18H24N2O3/c1-14-6-4-7-15(12-14)22-11-9-18(21)19-13-16(20(2)3)17-8-5-10-23-17/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4951 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.35664	SlogP: 1.45442	Reactive groups: 0

Topological Properties
Globularity: 0.0567148	Sterimol/B1: 3.5133	Sterimol/B2: 4.19104	Sterimol/B3: 4.45382
Sterimol/B4: 5.73967	Sterimol/L: 18.2414

Surface and Volume Properties
Accessible surface: 632.248	Positive charged surface: 446.027	Negative charged surface: 186.22	Volume: 330.875
Hydrophobic surface: 537.456	Hydrophilic surface: 94.792

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

MMs01454632
ENAMINE-ZINC03456958