MMsINC Database Search


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MMsINC code: MMs02005375

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1c2c(N(CC(=O)Nc3cc(C)c(cc3)C)C1=O)cccc2

InChI:

InChI=1/C18H16N2O3/c1-11-7-8-13(9-12(11)2)19-16(21)10-20-15-6-4-3-5-14(15)17(22)18(20)23/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.506 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.879	SlogP: 2.47144	Reactive groups: 0

Topological Properties
Globularity: 0.0961708	Sterimol/B1: 2.42981	Sterimol/B2: 3.93389	Sterimol/B3: 5.44156
Sterimol/B4: 5.6289	Sterimol/L: 15.5013

Surface and Volume Properties
Accessible surface: 555.484	Positive charged surface: 309.09	Negative charged surface: 246.394	Volume: 293.5
Hydrophobic surface: 421.322	Hydrophilic surface: 134.162

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.