MMsINC Database Search


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MMsINC code: MMs03239030

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

N(C1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C12H18N2/c1-14-9-7-12(8-10-14)13-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5637 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.63161	SlogP: 2.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0723732	Sterimol/B1: 3.26801	Sterimol/B2: 3.2774	Sterimol/B3: 3.38743
Sterimol/B4: 4.23197	Sterimol/L: 13.6626

Surface and Volume Properties
Accessible surface: 418.415	Positive charged surface: 322.007	Negative charged surface: 96.4081	Volume: 210.5
Hydrophobic surface: 400.811	Hydrophilic surface: 17.604

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

MMs03239031
PUBCHEM-ZINC05318437