MMsINC Database Search


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MMsINC code: MMs03372021

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

[nH]1c2c(ccc(c2)C)c(CCN)c1C

InChI:

InChI=1/C12H16N2/c1-8-3-4-11-10(5-6-13)9(2)14-12(11)7-8/h3-4,7,14H,5-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0996 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.18848	SlogP: 2.28591	Reactive groups: 0

Topological Properties
Globularity: 0.0526183	Sterimol/B1: 2.54982	Sterimol/B2: 3.00159	Sterimol/B3: 3.57489
Sterimol/B4: 5.23364	Sterimol/L: 12.5522

Surface and Volume Properties
Accessible surface: 422.669	Positive charged surface: 288.763	Negative charged surface: 129.981	Volume: 206
Hydrophobic surface: 327.144	Hydrophilic surface: 95.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03372022
PUBCHEM-ZINC05754530