MMsINC Database Search


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MMsINC code: MMs00475032

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)Nc1ccc(cc1)CCCC)C)C

InChI:

InChI=1/C15H22N2O3/c1-4-5-6-12-7-9-13(10-8-12)17-15(19)16-11(2)14(18)20-3/h7-11H,4-6H2,1-3H3,(H2,16,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7093 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -4.18315	SlogP: 2.71217	Reactive groups: 0

Topological Properties
Globularity: 0.0385787	Sterimol/B1: 2.35588	Sterimol/B2: 3.04199	Sterimol/B3: 4.0855
Sterimol/B4: 5.73766	Sterimol/L: 19.6557

Surface and Volume Properties
Accessible surface: 574.009	Positive charged surface: 413.076	Negative charged surface: 160.933	Volume: 285.25
Hydrophobic surface: 437.904	Hydrophilic surface: 136.105

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