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MMsINC code: MMs01720602

Type: Neutral
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O(CC(O)C[NH+](Cc1ccc(OC)cc1)C)c1ccc(cc1)C#N

InChI:

InChI=1/C19H22N2O3/c1-21(12-16-5-7-18(23-2)8-6-16)13-17(22)14-24-19-9-3-15(11-20)4-10-19/h3-10,17,22H,12-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6027 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -3.27543	SlogP: 1.28788	Reactive groups: 0

Topological Properties
Globularity: 0.0408646	Sterimol/B1: 2.25422	Sterimol/B2: 2.54093	Sterimol/B3: 4.97362
Sterimol/B4: 6.09154	Sterimol/L: 21.9436

Surface and Volume Properties
Accessible surface: 647.175	Positive charged surface: 450.473	Negative charged surface: 196.702	Volume: 336.875
Hydrophobic surface: 498.663	Hydrophilic surface: 148.512

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

MMs01720603
ENAMINE-ZINC07015363