MMsINC Database Search


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MMsINC code: MMs01047042

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O1c2c(N(CC1CC)C(=O)NCCC)cccc2

InChI:

InChI=1/C14H20N2O2/c1-3-9-15-14(17)16-10-11(4-2)18-13-8-6-5-7-12(13)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3005 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.57938	SlogP: 2.7836	Reactive groups: 0

Topological Properties
Globularity: 0.0399512	Sterimol/B1: 2.78806	Sterimol/B2: 3.56947	Sterimol/B3: 5.61715
Sterimol/B4: 6.33637	Sterimol/L: 14.1654

Surface and Volume Properties
Accessible surface: 504.535	Positive charged surface: 356.823	Negative charged surface: 147.712	Volume: 254.75
Hydrophobic surface: 422.946	Hydrophilic surface: 81.589

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

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Ions/Tautomers related molecules: no related molecules available.