MMsINC Database Search


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MMsINC code: MMs02082628

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCCCC)cc1

InChI:

InChI=1/C14H20N2O3/c1-3-5-10-15-13(17)14(18)16-11-6-8-12(9-7-11)19-4-2/h6-9H,3-5,10H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5416 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.18133	SlogP: 1.9401	Reactive groups: 0

Topological Properties
Globularity: 0.0159589	Sterimol/B1: 2.45619	Sterimol/B2: 2.73246	Sterimol/B3: 3.3531
Sterimol/B4: 4.87494	Sterimol/L: 20.5159

Surface and Volume Properties
Accessible surface: 551.971	Positive charged surface: 385.67	Negative charged surface: 166.301	Volume: 265.625
Hydrophobic surface: 399.301	Hydrophilic surface: 152.67

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