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MMsINC code: MMs03407244

Type: Neutral
Formula: C₂₁H₃₃N₄O+

SMILES:

O=C(NC1=CC(=[N+](C)C)Nc2c1cccc2)CN(CCCC)CCCC

InChI:

InChI=1/C21H32N4O/c1-5-7-13-25(14-8-6-2)16-21(26)23-19-15-20(24(3)4)22-18-12-10-9-11-17(18)19/h9-12,15H,5-8,13-14,16H2,1-4H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4007 kcal/mol

Physical Properties
Molecular Weight: 357.522 g/mol	logS: -4.40399	SlogP: 3.142	Reactive groups: 0

Topological Properties
Globularity: 0.0520645	Sterimol/B1: 2.47682	Sterimol/B2: 2.66558	Sterimol/B3: 4.78247
Sterimol/B4: 10.382	Sterimol/L: 16.3196

Surface and Volume Properties
Accessible surface: 700.496	Positive charged surface: 544.793	Negative charged surface: 155.703	Volume: 382.5
Hydrophobic surface: 548.135	Hydrophilic surface: 152.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03407245
PUBCHEM-ZINC05834502