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PUBCHEM-ZINC04825381

MMsINC code: MMs03175960

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

N(Cc1cc(ccc1)C#N)(C)C

InChI:

InChI=1/C10H12N2/c1-12(2)8-10-5-3-4-9(6-10)7-11/h3-6H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8335 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.60726	SlogP: 1.88628	Reactive groups: 0

Topological Properties
Globularity: 0.0969332	Sterimol/B1: 3.17611	Sterimol/B2: 3.20544	Sterimol/B3: 3.58871
Sterimol/B4: 5.04109	Sterimol/L: 11.4659

Surface and Volume Properties
Accessible surface: 376.086	Positive charged surface: 266.468	Negative charged surface: 109.618	Volume: 175.875
Hydrophobic surface: 291.162	Hydrophilic surface: 84.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03175961
PUBCHEM-ZINC04825381