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MMsINC code: MMs02862376

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

OC1C2CCCC1CCC2[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H28N2O/c22-19-15-5-4-8-17(19)18(10-9-15)21-13-11-20(12-14-21)16-6-2-1-3-7-16/h1-3,6-7,15,17-19,22H,4-5,8-14H2/p+1/t15-,17+,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.293 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -2.90473	SlogP: 1.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0866801	Sterimol/B1: 3.32222	Sterimol/B2: 3.69682	Sterimol/B3: 4.15499
Sterimol/B4: 4.56481	Sterimol/L: 16.4653

Surface and Volume Properties
Accessible surface: 542.65	Positive charged surface: 410.8	Negative charged surface: 131.851	Volume: 323.875
Hydrophobic surface: 481.659	Hydrophilic surface: 60.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02862375
PUBCHEM-ZINC02038034