MMsINC Database Search


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MMsINC code: MMs02626573

Type: Ionized
Formula: C₁₂H₁₅N₂+

SMILES:

[nH+]1c[nH]cc1Cc1cccc(C)c1C

InChI:

InChI=1/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8415 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.8684	SlogP: 2.03641	Reactive groups: 0

Topological Properties
Globularity: 0.160993	Sterimol/B1: 2.78587	Sterimol/B2: 3.04072	Sterimol/B3: 4.12178
Sterimol/B4: 5.97026	Sterimol/L: 12.352

Surface and Volume Properties
Accessible surface: 410.46	Positive charged surface: 316.351	Negative charged surface: 94.1085	Volume: 205.875
Hydrophobic surface: 303.863	Hydrophilic surface: 106.597

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

MMs02626572
PUBCHEM-ZINC00014301