MMsINC Database Search


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MMsINC code: MMs01533051

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(N(CC)CC)C(N)Cc1ccccc1

InChI:

InChI=1/C13H20N2O/c1-3-15(4-2)13(16)12(14)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10,14H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6787 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -1.83227	SlogP: 1.42477	Reactive groups: 0

Topological Properties
Globularity: 0.0789871	Sterimol/B1: 2.3544	Sterimol/B2: 3.41007	Sterimol/B3: 3.99164
Sterimol/B4: 5.5409	Sterimol/L: 14.2766

Surface and Volume Properties
Accessible surface: 457.604	Positive charged surface: 298.186	Negative charged surface: 159.418	Volume: 239.5
Hydrophobic surface: 346.025	Hydrophilic surface: 111.579

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01533052
ENAMINE-ZINC04200320