MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02860184

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

O(C(C[NH+](CC)CC)c1ccccc1)CC

InChI:

InChI=1/C14H23NO/c1-4-15(5-2)12-14(16-6-3)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0857 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.35621	SlogP: 1.7844	Reactive groups: 0

Topological Properties
Globularity: 0.282308	Sterimol/B1: 2.58425	Sterimol/B2: 4.65929	Sterimol/B3: 5.43712
Sterimol/B4: 5.73885	Sterimol/L: 13.0767

Surface and Volume Properties
Accessible surface: 485.502	Positive charged surface: 349.724	Negative charged surface: 135.778	Volume: 259.625
Hydrophobic surface: 408.656	Hydrophilic surface: 76.846

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:

MMs02860183
PUBCHEM-ZINC02033763