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MMsINC code: MMs01393968

Type: Neutral
Formula: C₁₉H₂₈N₃O₃+

SMILES:

O=C1N(C[NH+](Cc2ccccc2)CCOC)C(=O)NC12CCCCC2

InChI:

InChI=1/C19H27N3O3/c1-25-13-12-21(14-16-8-4-2-5-9-16)15-22-17(23)19(20-18(22)24)10-6-3-7-11-19/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.79907 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -2.99517	SlogP: 1.1965	Reactive groups: 0

Topological Properties
Globularity: 0.0998783	Sterimol/B1: 2.18356	Sterimol/B2: 3.74551	Sterimol/B3: 4.37325
Sterimol/B4: 9.60493	Sterimol/L: 16.0735

Surface and Volume Properties
Accessible surface: 605.518	Positive charged surface: 452.203	Negative charged surface: 153.315	Volume: 350.5
Hydrophobic surface: 517.637	Hydrophilic surface: 87.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01393969
ENAMINE-ZINC03357856