MMsINC Database Search


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

MMsINC code: MMs02322998

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(N)C([N+](C)(C)C)c1ccccc1

InChI:

InChI=1/C11H16N2O/c1-13(2,3)10(11(12)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H-,12,14)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.539 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.40451	SlogP: 1.0147	Reactive groups: 0

Topological Properties
Globularity: 0.297233	Sterimol/B1: 2.28608	Sterimol/B2: 2.9065	Sterimol/B3: 4.11131
Sterimol/B4: 6.61938	Sterimol/L: 10.8266

Surface and Volume Properties
Accessible surface: 386.688	Positive charged surface: 295.952	Negative charged surface: 90.7362	Volume: 201
Hydrophobic surface: 262.019	Hydrophilic surface: 124.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.