MMsINC Database Search


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MMsINC code: MMs02368961

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)C(C(=O)C)C1c2c(Nc3c1cccc3)cccc2)CC

InChI:

InChI=1/C19H19NO3/c1-3-23-19(22)17(12(2)21)18-13-8-4-6-10-15(13)20-16-11-7-5-9-14(16)18/h4-11,17-18,20H,3H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5385 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.86776	SlogP: 3.6438	Reactive groups: 0

Topological Properties
Globularity: 0.351748	Sterimol/B1: 2.34037	Sterimol/B2: 4.5113	Sterimol/B3: 6.40854
Sterimol/B4: 6.60596	Sterimol/L: 13.1429

Surface and Volume Properties
Accessible surface: 523.862	Positive charged surface: 335.061	Negative charged surface: 188.801	Volume: 301.75
Hydrophobic surface: 455.2	Hydrophilic surface: 68.662

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