MMsINC Database Search


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

MMsINC code: MMs00272033

Type: Ionized
Formula: C₁₁H₁₉N₂O+

SMILES:

[O-]C(C[NH2+]CCc1ccccc1)C[NH3+]

InChI:

InChI=1/C11H17N2O/c12-8-11(14)9-13-7-6-10-4-2-1-3-5-10/h1-5,11,13H,6-9,12H2/q-1/p+2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.82536 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -0.69841	SlogP: -1.16653	Reactive groups: 0

Topological Properties
Globularity: 0.0515786	Sterimol/B1: 2.53495	Sterimol/B2: 3.55419	Sterimol/B3: 3.68424
Sterimol/B4: 4.14207	Sterimol/L: 14.9384

Surface and Volume Properties
Accessible surface: 453.77	Positive charged surface: 340.925	Negative charged surface: 112.845	Volume: 213
Hydrophobic surface: 330.477	Hydrophilic surface: 123.293

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

MMs00272032
ASINEX-ZINC02468873