MMsINC Database Search


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

MMsINC code: MMs02406083

Type: Ionized
Formula: C₁₀H₂₄N₂O₂+2

SMILES:

OCC[NH+]1CC([NH+](CC1C)CCO)C

InChI:

InChI=1/C10H22N2O2/c1-9-7-12(4-6-14)10(2)8-11(9)3-5-13/h9-10,13-14H,3-8H2,1-2H3/p+2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0466 kcal/mol

Physical Properties
Molecular Weight: 204.314 g/mol	logS: 0.26428	SlogP: -3.4686	Reactive groups: 0

Topological Properties
Globularity: 0.188061	Sterimol/B1: 2.34756	Sterimol/B2: 2.4079	Sterimol/B3: 4.47321
Sterimol/B4: 6.75337	Sterimol/L: 12.5222

Surface and Volume Properties
Accessible surface: 423.86	Positive charged surface: 376.304	Negative charged surface: 47.5567	Volume: 223.125
Hydrophobic surface: 292.117	Hydrophilic surface: 131.743

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

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:

MMs02406082
NCID-ZINC04786435