MMsINC Database Search


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MMsINC code: MMs03032061

Type: Ionized
Formula: C₁₅H₂₂NO+

SMILES:

O=C1CC[NH+](CC1CC)CCc1ccccc1

InChI:

InChI=1/C15H21NO/c1-2-14-12-16(11-9-15(14)17)10-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6921 kcal/mol

Physical Properties
Molecular Weight: 232.347 g/mol	logS: -2.25443	SlogP: 1.11297	Reactive groups: 0

Topological Properties
Globularity: 0.0617351	Sterimol/B1: 2.60217	Sterimol/B2: 3.18342	Sterimol/B3: 3.23514
Sterimol/B4: 5.9111	Sterimol/L: 15.8003

Surface and Volume Properties
Accessible surface: 495.591	Positive charged surface: 344.915	Negative charged surface: 150.676	Volume: 257.125
Hydrophobic surface: 424.582	Hydrophilic surface: 71.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03032060
PUBCHEM-ZINC03642991