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MMsINC code: MMs03494417

Type: Ionized
Formula: C₂₃H₂₇N₃O+2

SMILES:

O(C)c1cc2c3c4c(ccc3[nH]c2cc1)cc[n+](c4)CC[NH+]1CCCCC1

InChI:

InChI=1/C23H25N3O/c1-27-18-6-8-21-19(15-18)23-20-16-26(14-13-25-10-3-2-4-11-25)12-9-17(20)5-7-22(23)24-21/h5-9,12,15-16H,2-4,10-11,13-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4683 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.68885	SlogP: 3.1056	Reactive groups: 0

Topological Properties
Globularity: 0.0432831	Sterimol/B1: 2.22403	Sterimol/B2: 2.95618	Sterimol/B3: 3.72347
Sterimol/B4: 11.7303	Sterimol/L: 16.3343

Surface and Volume Properties
Accessible surface: 654.968	Positive charged surface: 485.785	Negative charged surface: 146.204	Volume: 372.5
Hydrophobic surface: 574.633	Hydrophilic surface: 80.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs03494416
PUBCHEM-ZINC06018872