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MMsINC code: MMs01361423

Type: Neutral
Formula: C₁₉H₂₅N₂O₃+

SMILES:

O1c2c(CC1(C)C)cccc2OCC(O)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C19H24N2O3/c1-19(2)10-14-6-5-8-17(18(14)24-19)23-13-16(22)12-20-11-15-7-3-4-9-21-15/h3-9,16,20,22H,10-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3144 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -2.52662	SlogP: 1.56477	Reactive groups: 0

Topological Properties
Globularity: 0.0354711	Sterimol/B1: 2.28964	Sterimol/B2: 2.74711	Sterimol/B3: 4.91243
Sterimol/B4: 7.73081	Sterimol/L: 18.7781

Surface and Volume Properties
Accessible surface: 639.556	Positive charged surface: 468.592	Negative charged surface: 170.964	Volume: 332.875
Hydrophobic surface: 538.174	Hydrophilic surface: 101.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01361424
ENAMINE-ZINC03306511