MMsINC Database Search


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MMsINC code: MMs00285411

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C15H20N2O3/c1-2-11-6-3-4-8-13(11)17-15(19)14(18)16-10-12-7-5-9-20-12/h3-4,6,8,12H,2,5,7,9-10H2,1H3,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0385 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.13025	SlogP: 1.48267	Reactive groups: 0

Topological Properties
Globularity: 0.0255058	Sterimol/B1: 2.19745	Sterimol/B2: 2.55544	Sterimol/B3: 3.62018
Sterimol/B4: 7.50741	Sterimol/L: 16.5897

Surface and Volume Properties
Accessible surface: 541.982	Positive charged surface: 374.428	Negative charged surface: 167.554	Volume: 273.25
Hydrophobic surface: 428.555	Hydrophilic surface: 113.427

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.