MMsINC Database Search


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MMsINC code: MMs00478564

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(CC)C=1c2c(NC(=O)C=1Cc1ccccc1)cccc2

InChI:

InChI=1/C18H17NO2/c1-2-21-17-14-10-6-7-11-16(14)19-18(20)15(17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8522 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.46777	SlogP: 3.62897	Reactive groups: 0

Topological Properties
Globularity: 0.154284	Sterimol/B1: 2.17927	Sterimol/B2: 3.57329	Sterimol/B3: 3.9999
Sterimol/B4: 8.87207	Sterimol/L: 13.4399

Surface and Volume Properties
Accessible surface: 514.527	Positive charged surface: 310.631	Negative charged surface: 203.896	Volume: 278.5
Hydrophobic surface: 433.051	Hydrophilic surface: 81.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.