MMsINC Database Search


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MMsINC code: MMs03351270

Type: Neutral
Formula: C₂₃H₂₄N₃O+

SMILES:

O(CC)c1ccc(NCc2[n+](c3c([nH]2)cccc3)Cc2ccccc2)cc1

InChI:

InChI=1/C23H23N3O/c1-2-27-20-14-12-19(13-15-20)24-16-23-25-21-10-6-7-11-22(21)26(23)17-18-8-4-3-5-9-18/h3-15,24H,2,16-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.966 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -5.21587	SlogP: 5.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0565718	Sterimol/B1: 3.60916	Sterimol/B2: 3.84266	Sterimol/B3: 4.54675
Sterimol/B4: 6.69065	Sterimol/L: 18.8097

Surface and Volume Properties
Accessible surface: 629.477	Positive charged surface: 405.388	Negative charged surface: 224.089	Volume: 365.875
Hydrophobic surface: 530.358	Hydrophilic surface: 99.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.