MMsINC Database Search


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MMsINC code: MMs00282922

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)NCc1ccc(cc1)CC

InChI:

InChI=1/C16H22N2O3/c1-2-12-5-7-13(8-6-12)10-17-15(19)16(20)18-11-14-4-3-9-21-14/h5-8,14H,2-4,9-11H2,1H3,(H,17,19)(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1379 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.38774	SlogP: 1.42677	Reactive groups: 0

Topological Properties
Globularity: 0.0323631	Sterimol/B1: 3.38204	Sterimol/B2: 3.47587	Sterimol/B3: 3.79882
Sterimol/B4: 3.95914	Sterimol/L: 20.4995

Surface and Volume Properties
Accessible surface: 588.555	Positive charged surface: 414.75	Negative charged surface: 173.804	Volume: 292.125
Hydrophobic surface: 448.559	Hydrophilic surface: 139.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.