MMsINC Database Search


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

MMsINC code: MMs02257711

Type: Ionized
Formula: C₇H₁₅N₂O+

SMILES:

O=C(N)C1CCC[NH+](C1)C

InChI:

InChI=1/C7H14N2O/c1-9-4-2-3-6(5-9)7(8)10/h6H,2-5H2,1H3,(H2,8,10)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.639739 kcal/mol

Physical Properties
Molecular Weight: 143.21 g/mol	logS: -0.05146	SlogP: -1.6036	Reactive groups: 0

Topological Properties
Globularity: 0.129257	Sterimol/B1: 2.62496	Sterimol/B2: 2.76292	Sterimol/B3: 2.98238
Sterimol/B4: 5.44752	Sterimol/L: 10.6479

Surface and Volume Properties
Accessible surface: 339.361	Positive charged surface: 287.946	Negative charged surface: 51.4152	Volume: 153.125
Hydrophobic surface: 195.983	Hydrophilic surface: 143.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02257710
NCID-ZINC01605507