MMsINC Database Search


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MMsINC code: MMs03460839

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

OC(C[NH+](C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H16N2O/c1-14(2)8-12(15)10-7-13-11-6-4-3-5-9(10)11/h3-7,12-13,15H,8H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5784 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.3193	SlogP: 0.4413	Reactive groups: 0

Topological Properties
Globularity: 0.0843499	Sterimol/B1: 2.37799	Sterimol/B2: 3.89517	Sterimol/B3: 4.7297
Sterimol/B4: 4.98588	Sterimol/L: 13.3636

Surface and Volume Properties
Accessible surface: 441.18	Positive charged surface: 326.691	Negative charged surface: 109.655	Volume: 219.125
Hydrophobic surface: 311.569	Hydrophilic surface: 129.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs03460838
PUBCHEM-ZINC05958004