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MMsINC code: MMs01684507

Type: Neutral
Formula: C₁₉H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1cc2c(cc1O)cccc2)(C)C

InChI:

InChI=1/C19H24N2O3/c1-19(2,21-7-9-24-10-8-21)13-20-18(23)16-11-14-5-3-4-6-15(14)12-17(16)22/h3-6,11-12,22H,7-10,13H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7575 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -3.86634	SlogP: 0.9689	Reactive groups: 0

Topological Properties
Globularity: 0.0779788	Sterimol/B1: 2.37248	Sterimol/B2: 2.82948	Sterimol/B3: 4.9169
Sterimol/B4: 6.34872	Sterimol/L: 15.4411

Surface and Volume Properties
Accessible surface: 559.563	Positive charged surface: 386.709	Negative charged surface: 162.707	Volume: 326.875
Hydrophobic surface: 465.884	Hydrophilic surface: 93.679

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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Ions/Tautomers related molecules

MMs01684508
ENAMINE-ZINC06604542