MMsINC Database Search


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MMsINC code: MMs03211842

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(CC(N(C)C)CC)c1ccccc1

InChI:

InChI=1/C12H20N2/c1-4-12(14(2)3)10-13-11-8-6-5-7-9-11/h5-9,12-13H,4,10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5728 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.60821	SlogP: 2.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0971724	Sterimol/B1: 2.30256	Sterimol/B2: 3.14364	Sterimol/B3: 3.96155
Sterimol/B4: 6.04179	Sterimol/L: 12.838

Surface and Volume Properties
Accessible surface: 443.608	Positive charged surface: 326.637	Negative charged surface: 116.971	Volume: 222.125
Hydrophobic surface: 409.61	Hydrophilic surface: 33.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03211843
PUBCHEM-ZINC05140006