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MMsINC code: MMs03439954

Type: Neutral
Formula: C₂₂H₂₂N₃O₂+

SMILES:

OC(=O)c1ccc(cc1)C[n+]1c2n(N=C(CC)C(=C2)CC)c2c1cccc2

InChI:

InChI=1/C22H21N3O2/c1-3-16-13-21-24(14-15-9-11-17(12-10-15)22(26)27)19-7-5-6-8-20(19)25(21)23-18(16)4-2/h5-13H,3-4,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1123 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -5.04489	SlogP: 4.3628	Reactive groups: 0

Topological Properties
Globularity: 0.148649	Sterimol/B1: 2.44602	Sterimol/B2: 2.55687	Sterimol/B3: 5.69968
Sterimol/B4: 9.83671	Sterimol/L: 15.496

Surface and Volume Properties
Accessible surface: 617.488	Positive charged surface: 384.723	Negative charged surface: 232.766	Volume: 356.375
Hydrophobic surface: 435.971	Hydrophilic surface: 181.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03439955
PUBCHEM-ZINC05908532