MMsINC Database Search


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MMsINC code: MMs01251506

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CCC(N)CC1)c1ccccc1

InChI:

InChI=1/C12H16N2O/c13-11-6-8-14(9-7-11)12(15)10-4-2-1-3-5-10/h1-5,11H,6-9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0877 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.66876	SlogP: 1.2499	Reactive groups: 0

Topological Properties
Globularity: 0.127713	Sterimol/B1: 3.04013	Sterimol/B2: 3.04131	Sterimol/B3: 3.66428
Sterimol/B4: 5.06008	Sterimol/L: 12.7474

Surface and Volume Properties
Accessible surface: 419.073	Positive charged surface: 286.264	Negative charged surface: 132.809	Volume: 210.375
Hydrophobic surface: 325.288	Hydrophilic surface: 93.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01251507
ENAMINE-ZINC02511733