MMsINC Database Search


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

MMsINC code: MMs03393802

Type: Ionized
Formula: C₉H₂₄N₂O+2

SMILES:

O(CC([NH3+])C)CC[NH+](CC)CC

InChI:

InChI=1/C9H22N2O/c1-4-11(5-2)6-7-12-8-9(3)10/h9H,4-8,10H2,1-3H3/p+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0696 kcal/mol

Physical Properties
Molecular Weight: 176.304 g/mol	logS: -0.25528	SlogP: -1.4419	Reactive groups: 0

Topological Properties
Globularity: 0.196646	Sterimol/B1: 2.12805	Sterimol/B2: 2.4748	Sterimol/B3: 5.59516
Sterimol/B4: 6.3936	Sterimol/L: 11.5169

Surface and Volume Properties
Accessible surface: 436.604	Positive charged surface: 376.874	Negative charged surface: 59.7298	Volume: 209.25
Hydrophobic surface: 302.724	Hydrophilic surface: 133.88

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

MMs03393801
PUBCHEM-ZINC05807620