MMsINC Database Search


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MMsINC code: MMs00044401

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)CCC(=O)N1CCCN(CC1)Cc1ccccc1

InChI:

InChI=1/C16H22N2O3/c19-15(7-8-16(20)21)18-10-4-9-17(11-12-18)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9509 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -1.4332	SlogP: 1.8521	Reactive groups: 0

Topological Properties
Globularity: 0.0719085	Sterimol/B1: 3.11954	Sterimol/B2: 3.33353	Sterimol/B3: 4.1268
Sterimol/B4: 6.1495	Sterimol/L: 17.1201

Surface and Volume Properties
Accessible surface: 541.339	Positive charged surface: 374.328	Negative charged surface: 167.01	Volume: 288.5
Hydrophobic surface: 411.193	Hydrophilic surface: 130.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.