MMsINC Database Search


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MMsINC code: MMs01047041

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9427 kcal/mol

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

Topological Properties
Globularity: 0.0361758	Sterimol/B1: 2.9208	Sterimol/B2: 3.27521	Sterimol/B3: 5.48468
Sterimol/B4: 6.39946	Sterimol/L: 14.1742

Surface and Volume Properties
Accessible surface: 508.761	Positive charged surface: 359.662	Negative charged surface: 149.099	Volume: 253.75
Hydrophobic surface: 425.497	Hydrophilic surface: 83.264

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.