MMsINC Database Search


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MMsINC code: MMs03403389

Type: Ionized
Formula: C₁₅H₂₀NO+

SMILES:

OC1(CC[NH+](CC1)CCc1ccccc1)C#C

InChI:

InChI=1/C15H19NO/c1-2-15(17)9-12-16(13-10-15)11-8-14-6-4-3-5-7-14/h1,3-7,17H,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0246 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -2.5619	SlogP: 0.272078	Reactive groups: 0

Topological Properties
Globularity: 0.0904306	Sterimol/B1: 2.10903	Sterimol/B2: 2.30127	Sterimol/B3: 4.95799
Sterimol/B4: 5.54389	Sterimol/L: 14.9482

Surface and Volume Properties
Accessible surface: 491.558	Positive charged surface: 319.21	Negative charged surface: 172.348	Volume: 254.625
Hydrophobic surface: 426.283	Hydrophilic surface: 65.275

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03403388
PUBCHEM-ZINC05826855