MMsINC Database Search


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MMsINC code: MMs02815319

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

n1(cc(c2c1cccc2)CN(C)C)C

InChI:

InChI=1/C12H16N2/c1-13(2)8-10-9-14(3)12-7-5-4-6-11(10)12/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3168 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.44024	SlogP: 2.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0892367	Sterimol/B1: 2.30106	Sterimol/B2: 2.99495	Sterimol/B3: 3.57917
Sterimol/B4: 7.78017	Sterimol/L: 11.3638

Surface and Volume Properties
Accessible surface: 419.079	Positive charged surface: 325.371	Negative charged surface: 89.2208	Volume: 209.625
Hydrophobic surface: 402.299	Hydrophilic surface: 16.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02815320
PUBCHEM-ZINC01584642