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MMsINC code: MMs03264064

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

n1cc(ccc1)C1N(CCC1)CC=C

InChI:

InChI=1/C12H16N2/c1-2-8-14-9-4-6-12(14)11-5-3-7-13-10-11/h2-3,5,7,10,12H,1,4,6,8-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2603 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.0468	SlogP: 2.5	Reactive groups: 0

Topological Properties
Globularity: 0.177348	Sterimol/B1: 2.097	Sterimol/B2: 3.52115	Sterimol/B3: 3.57448
Sterimol/B4: 6.67248	Sterimol/L: 12.229

Surface and Volume Properties
Accessible surface: 419.63	Positive charged surface: 308.193	Negative charged surface: 111.436	Volume: 208.875
Hydrophobic surface: 352.584	Hydrophilic surface: 67.046

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

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Ions/Tautomers related molecules

MMs03264065
PUBCHEM-ZINC05420927