MMsINC Database Search


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MMsINC code: MMs00897351

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

O=C1N(CCCCCC(=O)NCC=C)C(=O)Nc2c1ccc(c2)C(OC)=O

InChI:

InChI=1/C19H23N3O5/c1-3-10-20-16(23)7-5-4-6-11-22-17(24)14-9-8-13(18(25)27-2)12-15(14)21-19(22)26/h3,8-9,12H,1,4-7,10-11H2,2H3,(H,20,23)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2248 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -3.36967	SlogP: 2.3235	Reactive groups: 0

Topological Properties
Globularity: 0.0323281	Sterimol/B1: 2.15535	Sterimol/B2: 3.04866	Sterimol/B3: 4.32
Sterimol/B4: 6.11236	Sterimol/L: 24.4176

Surface and Volume Properties
Accessible surface: 682.193	Positive charged surface: 466.632	Negative charged surface: 215.56	Volume: 352.625
Hydrophobic surface: 443.45	Hydrophilic surface: 238.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.