MMsINC Database Search


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

MMsINC code: MMs02338110

Type: Ionized
Formula: C₁₄H₂₉N₂O₂+

SMILES:

OC(C(=O)NCC[NH+](CC)CC)C1CCCCC1

InChI:

InChI=1/C14H28N2O2/c1-3-16(4-2)11-10-15-14(18)13(17)12-8-6-5-7-9-12/h12-13,17H,3-11H2,1-2H3,(H,15,18)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1307 kcal/mol

Physical Properties
Molecular Weight: 257.398 g/mol	logS: -2.26286	SlogP: -0.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0559872	Sterimol/B1: 2.24888	Sterimol/B2: 3.0426	Sterimol/B3: 3.95441
Sterimol/B4: 6.72866	Sterimol/L: 15.7392

Surface and Volume Properties
Accessible surface: 548.596	Positive charged surface: 444.392	Negative charged surface: 104.204	Volume: 286.875
Hydrophobic surface: 419.858	Hydrophilic surface: 128.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02338109
NCID-ZINC01710963