MMsINC Database Search


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MMsINC code: MMs00268117

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCCCCC)cccc2

InChI:

InChI=1/C15H18N2O3/c1-2-3-6-9-16-14(19)12-13(18)10-7-4-5-8-11(10)17-15(12)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,16,19)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3212 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.63085	SlogP: 2.2142	Reactive groups: 0

Topological Properties
Globularity: 0.0407672	Sterimol/B1: 2.87618	Sterimol/B2: 3.75926	Sterimol/B3: 4.44089
Sterimol/B4: 5.03718	Sterimol/L: 17.9047

Surface and Volume Properties
Accessible surface: 528.038	Positive charged surface: 346.892	Negative charged surface: 181.146	Volume: 266.5
Hydrophobic surface: 365.551	Hydrophilic surface: 162.487

Pharmacophoric Properties
Hydrogen bond donors: 3	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.