MMsINC Database Search


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

MMsINC code: MMs03317151

Type: Ionized
Formula: C₁₀H₂₁N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C)C(CC)C

InChI:

InChI=1/C10H20N2O/c1-4-9(2)10(13)12-7-5-11(3)6-8-12/h9H,4-8H2,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8849 kcal/mol

Physical Properties
Molecular Weight: 185.291 g/mol	logS: -0.60558	SlogP: -0.6106	Reactive groups: 0

Topological Properties
Globularity: 0.107046	Sterimol/B1: 2.34214	Sterimol/B2: 2.94071	Sterimol/B3: 3.88808
Sterimol/B4: 5.97084	Sterimol/L: 12.2147

Surface and Volume Properties
Accessible surface: 416.955	Positive charged surface: 352.422	Negative charged surface: 64.5332	Volume: 211.125
Hydrophobic surface: 305.342	Hydrophilic surface: 111.613

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:

MMs03317150
PUBCHEM-ZINC05593194