MMsINC Database Search


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MMsINC code: MMs02522013

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCCC1C(NC(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C15H20N2O3/c1-10(14-7-4-8-20-14)16-15(19)17-13-6-3-5-12(9-13)11(2)18/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,16,17,19)/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3538 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.76269	SlogP: 2.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0985306	Sterimol/B1: 1.99507	Sterimol/B2: 3.3602	Sterimol/B3: 5.49477
Sterimol/B4: 6.60964	Sterimol/L: 15.6159

Surface and Volume Properties
Accessible surface: 530.427	Positive charged surface: 355.528	Negative charged surface: 174.899	Volume: 273.5
Hydrophobic surface: 418.871	Hydrophilic surface: 111.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.