MMsINC Database Search


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MMsINC code: MMs03775762

Type: Neutral
Formula: C₂₂H₂₂N₃O₂+

SMILES:

O(C(=O)c1ccc(-n2c(C)c(cc2C)-c2[nH]c3[n+](c2)cc(cc3)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.092 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -5.30815	SlogP: 3.92296	Reactive groups: 0

Topological Properties
Globularity: 0.0285868	Sterimol/B1: 2.79255	Sterimol/B2: 3.7851	Sterimol/B3: 4.17987
Sterimol/B4: 5.70358	Sterimol/L: 21.028

Surface and Volume Properties
Accessible surface: 653.822	Positive charged surface: 451.86	Negative charged surface: 201.962	Volume: 361.25
Hydrophobic surface: 545.796	Hydrophilic surface: 108.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.