MMsINC Database Search


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MMsINC code: MMs00883002

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1c2c(-c3c(C1=O)c(nc(c3)CCCC)NC(=O)C)cccc2

InChI:

InChI=1/C18H18N2O3/c1-3-4-7-12-10-14-13-8-5-6-9-15(13)23-18(22)16(14)17(20-12)19-11(2)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1834 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.49973	SlogP: 3.58217	Reactive groups: 0

Topological Properties
Globularity: 0.0413967	Sterimol/B1: 2.47065	Sterimol/B2: 2.79094	Sterimol/B3: 4.2948
Sterimol/B4: 8.91425	Sterimol/L: 15.7111

Surface and Volume Properties
Accessible surface: 552.694	Positive charged surface: 338.416	Negative charged surface: 203.709	Volume: 297.25
Hydrophobic surface: 428.712	Hydrophilic surface: 123.982

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.