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MMsINC code: MMs02903130

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C[NH+](C)C

InChI:

InChI=1/C12H16N2O/c1-14(2)8-9-7-13-12-6-10(15-3)4-5-11(9)12/h4-7,13H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3894 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.57222	SlogP: 1.0874	Reactive groups: 0

Topological Properties
Globularity: 0.063476	Sterimol/B1: 2.32769	Sterimol/B2: 4.28853	Sterimol/B3: 4.32734
Sterimol/B4: 4.5697	Sterimol/L: 13.7184

Surface and Volume Properties
Accessible surface: 434.631	Positive charged surface: 352.34	Negative charged surface: 78.5592	Volume: 218.375
Hydrophobic surface: 329.798	Hydrophilic surface: 104.833

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

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Parent related molecule:

MMs02903129
PUBCHEM-ZINC02572400