MMsINC Database Search


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MMsINC code: MMs02482047

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C1N(N(C)C(C)C1C(C)C)c1ccccc1

InChI:

InChI=1/C14H20N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-11,13H,1-4H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6561 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.84403	SlogP: 2.5407	Reactive groups: 0

Topological Properties
Globularity: 0.160047	Sterimol/B1: 2.24848	Sterimol/B2: 2.64388	Sterimol/B3: 5.22951
Sterimol/B4: 5.87153	Sterimol/L: 13.449

Surface and Volume Properties
Accessible surface: 455.31	Positive charged surface: 309.902	Negative charged surface: 145.408	Volume: 245.5
Hydrophobic surface: 382.251	Hydrophilic surface: 73.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.