MMsINC Database Search


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MMsINC code: MMs01368603

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C16H22N2O3/c1-18(2)14-9-5-6-12(10-14)16(20)21-11-15(19)17-13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6617 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.82251	SlogP: 1.9682	Reactive groups: 0

Topological Properties
Globularity: 0.0239855	Sterimol/B1: 3.37735	Sterimol/B2: 3.64093	Sterimol/B3: 4.19986
Sterimol/B4: 4.5046	Sterimol/L: 18.9591

Surface and Volume Properties
Accessible surface: 575.294	Positive charged surface: 426.458	Negative charged surface: 148.836	Volume: 293.375
Hydrophobic surface: 496.552	Hydrophilic surface: 78.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.