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MMsINC code: MMs00003448

Type: Ionized
Formula: C₁₁H₁₅N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH3+])cc1

InChI:

InChI=1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.675 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -1.42716	SlogP: 0.96087	Reactive groups: 0

Topological Properties
Globularity: 0.0423826	Sterimol/B1: 2.5195	Sterimol/B2: 2.72535	Sterimol/B3: 2.78316
Sterimol/B4: 6.85118	Sterimol/L: 12.4554

Surface and Volume Properties
Accessible surface: 427.31	Positive charged surface: 332.468	Negative charged surface: 89.6985	Volume: 199.375
Hydrophobic surface: 290.002	Hydrophilic surface: 137.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00003447
ACROSORGANICS-ZINC00057163