MMsINC Database Search


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MMsINC code: MMs00274253

Type: Neutral
Formula: C₁₂H₂₀N₂O

SMILES:

O(C)c1ccccc1CNCCN(C)C

InChI:

InChI=1/C12H20N2O/c1-14(2)9-8-13-10-11-6-4-5-7-12(11)15-3/h4-7,13H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6774 kcal/mol

Physical Properties
Molecular Weight: 208.305 g/mol	logS: -1.07365	SlogP: 1.6128	Reactive groups: 0

Topological Properties
Globularity: 0.0732097	Sterimol/B1: 2.46552	Sterimol/B2: 4.04852	Sterimol/B3: 4.2742
Sterimol/B4: 5.31247	Sterimol/L: 14.6059

Surface and Volume Properties
Accessible surface: 477.808	Positive charged surface: 404.433	Negative charged surface: 73.3757	Volume: 231
Hydrophobic surface: 452.285	Hydrophilic surface: 25.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00274254
ASINEX-ZINC02518417