MMsINC Database Search


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MMsINC code: MMs03031165

Type: Ionized
Formula: C₁₈H₂₂N₃O+

SMILES:

O(CCC[NH+](C)C)c1nn(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C18H21N3O/c1-20(2)13-8-14-22-18-16-11-6-7-12-17(16)21(19-18)15-9-4-3-5-10-15/h3-7,9-12H,8,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.214 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -3.82238	SlogP: 1.9389	Reactive groups: 0

Topological Properties
Globularity: 0.0256003	Sterimol/B1: 2.33341	Sterimol/B2: 4.05392	Sterimol/B3: 6.15412
Sterimol/B4: 6.57781	Sterimol/L: 16.5755

Surface and Volume Properties
Accessible surface: 599.692	Positive charged surface: 413.153	Negative charged surface: 180.298	Volume: 312.625
Hydrophobic surface: 521.267	Hydrophilic surface: 78.425

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03031164
PUBCHEM-ZINC03640673