MMsINC Database Search


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MMsINC code: MMs00095794

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

Oc1ccccc1C[NH+]1CCC(CC1)C(=O)N(CC(C)=C)CC

InChI:

InChI=1/C19H28N2O2/c1-4-21(13-15(2)3)19(23)16-9-11-20(12-10-16)14-17-7-5-6-8-18(17)22/h5-8,16,22H,2,4,9-14H2,1,3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5123 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -2.08582	SlogP: 1.8781	Reactive groups: 0

Topological Properties
Globularity: 0.0884972	Sterimol/B1: 2.32448	Sterimol/B2: 3.81467	Sterimol/B3: 4.00977
Sterimol/B4: 7.27983	Sterimol/L: 17.1309

Surface and Volume Properties
Accessible surface: 604.102	Positive charged surface: 427.952	Negative charged surface: 176.15	Volume: 342.5
Hydrophobic surface: 479.774	Hydrophilic surface: 124.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00095793
ASINEX-ZINC00236141