MMsINC Database Search


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MMsINC code: MMs00714078

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)NNC(=O)CCCCC

InChI:

InChI=1/C15H22N2O3/c1-3-4-5-6-14(18)16-17-15(19)11-12-7-9-13(20-2)10-8-12/h7-10H,3-6,11H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2014 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.68214	SlogP: 1.96537	Reactive groups: 0

Topological Properties
Globularity: 0.0282097	Sterimol/B1: 3.06747	Sterimol/B2: 3.66167	Sterimol/B3: 3.7385
Sterimol/B4: 4.91363	Sterimol/L: 21.2114

Surface and Volume Properties
Accessible surface: 581.634	Positive charged surface: 425.799	Negative charged surface: 155.834	Volume: 284.25
Hydrophobic surface: 448.246	Hydrophilic surface: 133.388

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.