MMsINC Database Search


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MMsINC code: MMs03211839

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

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

InChI:

InChI=1/C12H20N2/c1-4-11(10-14(2)3)13-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1272 kcal/mol

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

Topological Properties
Globularity: 0.251552	Sterimol/B1: 2.56215	Sterimol/B2: 3.41478	Sterimol/B3: 4.34176
Sterimol/B4: 7.35836	Sterimol/L: 11.7184

Surface and Volume Properties
Accessible surface: 435.943	Positive charged surface: 335.626	Negative charged surface: 100.318	Volume: 222.375
Hydrophobic surface: 401.959	Hydrophilic surface: 33.984

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

MMs03211840
PUBCHEM-ZINC05140004