MMsINC Database Search


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MMsINC code: MMs00807247

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1C)-c1oc2c(n1)cccc2

InChI:

InChI=1/C19H18N2O3/c1-12-8-9-13(19-21-14-5-2-3-6-16(14)24-19)11-15(12)20-18(22)17-7-4-10-23-17/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5319 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.75813	SlogP: 3.92072	Reactive groups: 0

Topological Properties
Globularity: 0.0268398	Sterimol/B1: 2.43882	Sterimol/B2: 3.01481	Sterimol/B3: 3.08375
Sterimol/B4: 9.42595	Sterimol/L: 16.3265

Surface and Volume Properties
Accessible surface: 591.737	Positive charged surface: 379.628	Negative charged surface: 212.109	Volume: 308.125
Hydrophobic surface: 508.862	Hydrophilic surface: 82.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.