MMsINC Database Search


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MMsINC code: MMs00278939

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O=C1c2c(N(C(=O)C3CCC(CC3)CCCC)C1=O)cccc2

InChI:

InChI=1/C19H23NO3/c1-2-3-6-13-9-11-14(12-10-13)18(22)20-16-8-5-4-7-15(16)17(21)19(20)23/h4-5,7-8,13-14H,2-3,6,9-12H2,1H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4944 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -6.23744	SlogP: 3.7391	Reactive groups: 0

Topological Properties
Globularity: 0.125497	Sterimol/B1: 2.73917	Sterimol/B2: 3.28717	Sterimol/B3: 5.21205
Sterimol/B4: 6.63794	Sterimol/L: 15.8199

Surface and Volume Properties
Accessible surface: 558.565	Positive charged surface: 368.498	Negative charged surface: 190.067	Volume: 310.25
Hydrophobic surface: 447.033	Hydrophilic surface: 111.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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.