MMsINC Database Search


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

MMsINC code: MMs02331720

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

O(C)c1ccc(cc1)C[NH2+]CCN1CC1

InChI:

InChI=1/C12H18N2O/c1-15-12-4-2-11(3-5-12)10-13-6-7-14-8-9-14/h2-5,13H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8289 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -1.1981	SlogP: 0.3406	Reactive groups: 1

Topological Properties
Globularity: 0.0587385	Sterimol/B1: 2.42954	Sterimol/B2: 2.62561	Sterimol/B3: 4.36807
Sterimol/B4: 4.6416	Sterimol/L: 16.5414

Surface and Volume Properties
Accessible surface: 477.691	Positive charged surface: 355.036	Negative charged surface: 122.655	Volume: 228.25
Hydrophobic surface: 428.635	Hydrophilic surface: 49.056

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

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:

MMs02331719
NCID-ZINC01702370