MMsINC Database Search


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MMsINC code: MMs01866510

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)CCOC)cccc2

InChI:

InChI=1/C15H18N2O3/c1-11(18)17(7-8-20-2)10-13-9-12-5-3-4-6-14(12)16-15(13)19/h3-6,9H,7-8,10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5005 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.44136	SlogP: 1.517	Reactive groups: 0

Topological Properties
Globularity: 0.0911348	Sterimol/B1: 2.25702	Sterimol/B2: 2.26589	Sterimol/B3: 4.75071
Sterimol/B4: 6.80362	Sterimol/L: 14.7475

Surface and Volume Properties
Accessible surface: 509.005	Positive charged surface: 358.41	Negative charged surface: 150.596	Volume: 269.125
Hydrophobic surface: 417.317	Hydrophilic surface: 91.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.