MMsINC Database Search


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MMsINC code: MMs00709955

Type: Ionized
Formula: C₁₅H₂₂NO+

SMILES:

OC(C#CC[NH+](Cc1ccccc1)C(C)C)C

InChI:

InChI=1/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4624 kcal/mol

Physical Properties
Molecular Weight: 232.347 g/mol	logS: -2.93927	SlogP: 1.13051	Reactive groups: 0

Topological Properties
Globularity: 0.144755	Sterimol/B1: 2.27008	Sterimol/B2: 2.49283	Sterimol/B3: 5.07549
Sterimol/B4: 7.65467	Sterimol/L: 13.6256

Surface and Volume Properties
Accessible surface: 516.044	Positive charged surface: 336.102	Negative charged surface: 179.942	Volume: 269
Hydrophobic surface: 379.575	Hydrophilic surface: 136.469

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:

MMs00709954
CHEMBRIDGE-ZINC02472969