MMsINC Database Search


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

NCID-ZINC01632459

MMsINC code: MMs02276990

Type: Ionized
Formula: C₁₂H₂₈NO+

SMILES:

OCC[NH+](CCCCC)CCCCC

InChI:

InChI=1/C12H27NO/c1-3-5-7-9-13(11-12-14)10-8-6-4-2/h14H,3-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3983 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 202.362 g/mol	logS: -2.38034	SlogP: 1.244	Reactive groups: 0

Topological Properties
Globularity: 0.0556711	Sterimol/B1: 2.54311	Sterimol/B2: 2.6386	Sterimol/B3: 3.2113
Sterimol/B4: 6.35382	Sterimol/L: 17.1537

Surface and Volume Properties
Accessible surface: 509.718	Positive charged surface: 434.813	Negative charged surface: 74.9043	Volume: 249.375
Hydrophobic surface: 404.296	Hydrophilic surface: 105.422

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:

MMs02276989
NCID-ZINC01632459