MMsINC Database Search


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MMsINC code: MMs00435290

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O1c2c(OCC1CN1CCN(CC1)C)cccc2

InChI:

InChI=1/C14H20N2O2/c1-15-6-8-16(9-7-15)10-12-11-17-13-4-2-3-5-14(13)18-12/h2-5,12H,6-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9719 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.5791	SlogP: 1.0738	Reactive groups: 0

Topological Properties
Globularity: 0.088272	Sterimol/B1: 3.30619	Sterimol/B2: 3.34806	Sterimol/B3: 4.15314
Sterimol/B4: 5.88681	Sterimol/L: 15.1294

Surface and Volume Properties
Accessible surface: 491.825	Positive charged surface: 399.831	Negative charged surface: 91.9937	Volume: 250.375
Hydrophobic surface: 473.261	Hydrophilic surface: 18.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00435291
ASINEX-ZINC05008173