MMsINC Database Search


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

MMsINC code: MMs03074421

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

OC(C([NH+](CCCC)C)C)c1ccccc1

InChI:

InChI=1/C14H23NO/c1-4-5-11-15(3)12(2)14(16)13-9-7-6-8-10-13/h6-10,12,14,16H,4-5,11H2,1-3H3/p+1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8419 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.40081	SlogP: 1.5188	Reactive groups: 0

Topological Properties
Globularity: 0.102501	Sterimol/B1: 2.18125	Sterimol/B2: 2.87142	Sterimol/B3: 3.91611
Sterimol/B4: 6.2696	Sterimol/L: 15.0514

Surface and Volume Properties
Accessible surface: 485.337	Positive charged surface: 363.337	Negative charged surface: 122	Volume: 256.875
Hydrophobic surface: 396.514	Hydrophilic surface: 88.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03074420
PUBCHEM-ZINC03764916