MMsINC Database Search


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MMsINC code: MMs03351144

Type: Neutral
Formula: C₂₂H₂₂N₃O+

SMILES:

o1c2nc[n+](CCCC)c(N)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H21N3O/c1-2-3-14-25-15-24-22-19(21(25)23)18(16-10-6-4-7-11-16)20(26-22)17-12-8-5-9-13-17/h4-13,15,23H,2-3,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7954 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -8.26509	SlogP: 5.098	Reactive groups: 0

Topological Properties
Globularity: 0.0696852	Sterimol/B1: 2.31543	Sterimol/B2: 5.07025	Sterimol/B3: 5.58484
Sterimol/B4: 5.68232	Sterimol/L: 17.7845

Surface and Volume Properties
Accessible surface: 614.84	Positive charged surface: 408.79	Negative charged surface: 201.527	Volume: 352.5
Hydrophobic surface: 491.585	Hydrophilic surface: 123.255

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.