MMsINC Database Search


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MMsINC code: MMs01499937

Type: Neutral
Formula: C₁₉H₂₁N₃O₆

SMILES:

O=C1N(C2CCCC2)C(=O)N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C1=O

InChI:

InChI=1/C19H21N3O6/c1-2-28-18(26)12-7-9-13(10-8-12)20-15(23)11-21-16(24)17(25)22(19(21)27)14-5-3-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0401 kcal/mol

Physical Properties
Molecular Weight: 387.392 g/mol	logS: -3.9771	SlogP: 1.5352	Reactive groups: 0

Topological Properties
Globularity: 0.0291979	Sterimol/B1: 3.50824	Sterimol/B2: 3.63053	Sterimol/B3: 4.28992
Sterimol/B4: 5.5451	Sterimol/L: 21.2294

Surface and Volume Properties
Accessible surface: 659.271	Positive charged surface: 422.164	Negative charged surface: 237.107	Volume: 349.125
Hydrophobic surface: 453.049	Hydrophilic surface: 206.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.