MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03291363

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

O=C(C([NH+](CC)CC)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2O/c1-4-17(5-2)11(3)15(18)13-10-16-14-9-7-6-8-12(13)14/h6-11,16H,4-5H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5976 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.83482	SlogP: 1.6638	Reactive groups: 0

Topological Properties
Globularity: 0.108226	Sterimol/B1: 2.2835	Sterimol/B2: 3.65985	Sterimol/B3: 4.27707
Sterimol/B4: 6.47388	Sterimol/L: 13.9377

Surface and Volume Properties
Accessible surface: 493.017	Positive charged surface: 321.925	Negative charged surface: 165.894	Volume: 266.375
Hydrophobic surface: 368.58	Hydrophilic surface: 124.437

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

MMs03291362
PUBCHEM-ZINC05509485