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MMsINC code: MMs01350429

Type: Neutral
Formula: C₂₁H₂₁N₂O₃+

SMILES:

Oc1c2ncccc2c(cc1)C[NH+]1Cc2c(CC1C(OC)=O)cccc2

InChI:

InChI=1/C21H20N2O3/c1-26-21(25)18-11-14-5-2-3-6-15(14)12-23(18)13-16-8-9-19(24)20-17(16)7-4-10-22-20/h2-10,18,24H,11-13H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1081 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -3.81847	SlogP: 2.15597	Reactive groups: 0

Topological Properties
Globularity: 0.158615	Sterimol/B1: 2.18562	Sterimol/B2: 3.94535	Sterimol/B3: 5.37448
Sterimol/B4: 10.8571	Sterimol/L: 13.8483

Surface and Volume Properties
Accessible surface: 595.409	Positive charged surface: 398.562	Negative charged surface: 194.626	Volume: 339.75
Hydrophobic surface: 505.244	Hydrophilic surface: 90.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01350430
ENAMINE-ZINC03285643