MMsINC Database Search


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MMsINC code: MMs03478592

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O(C)c1cc(NC2CC[NH+](CC2)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C21H25N3O/c1-25-19-6-4-5-18(13-19)23-17-9-11-24(12-10-17)15-16-14-22-21-8-3-2-7-20(16)21/h2-8,13-14,17,22-23H,9-12,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4811 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -3.7154	SlogP: 3.1023	Reactive groups: 0

Topological Properties
Globularity: 0.0852858	Sterimol/B1: 3.2657	Sterimol/B2: 3.29507	Sterimol/B3: 5.2976
Sterimol/B4: 5.80122	Sterimol/L: 18.67

Surface and Volume Properties
Accessible surface: 636.535	Positive charged surface: 455.06	Negative charged surface: 177.318	Volume: 352
Hydrophobic surface: 555.198	Hydrophilic surface: 81.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs03478591
PUBCHEM-ZINC05986358