MMsINC Database Search


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MMsINC code: MMs03239028

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

Nc1ccc(cc1)C=1CCN(CC=1)C

InChI:

InChI=1/C12H16N2/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8707 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.52338	SlogP: 1.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0711235	Sterimol/B1: 2.96191	Sterimol/B2: 3.38263	Sterimol/B3: 3.43057
Sterimol/B4: 3.44305	Sterimol/L: 13.7588

Surface and Volume Properties
Accessible surface: 421.49	Positive charged surface: 327.861	Negative charged surface: 93.6291	Volume: 203.5
Hydrophobic surface: 336.557	Hydrophilic surface: 84.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03239029
PUBCHEM-ZINC05318431