MMsINC Database Search


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MMsINC code: MMs02830911

Type: Ionized
Formula: C₁₅H₂₂N₃O+

SMILES:

OCCC1[NH+](CCNC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H21N3O/c19-8-5-13-10-16-6-7-18(13)11-12-9-17-15-4-2-1-3-14(12)15/h1-4,9,13,16-17,19H,5-8,10-11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6788 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -1.43685	SlogP: 0.1734	Reactive groups: 0

Topological Properties
Globularity: 0.126127	Sterimol/B1: 2.33487	Sterimol/B2: 4.33237	Sterimol/B3: 4.95165
Sterimol/B4: 5.2269	Sterimol/L: 14.524

Surface and Volume Properties
Accessible surface: 502.647	Positive charged surface: 369.613	Negative charged surface: 130.739	Volume: 272
Hydrophobic surface: 363.526	Hydrophilic surface: 139.121

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02830910
PUBCHEM-ZINC01926754