MMsINC Database Search


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MMsINC code: MMs01355642

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O1CCC2(NC(=O)N(CC(=O)NCCOC)C2=O)c2c1cccc2

InChI:

InChI=1/C16H19N3O5/c1-23-9-7-17-13(20)10-19-14(21)16(18-15(19)22)6-8-24-12-5-3-2-4-11(12)16/h2-5H,6-10H2,1H3,(H,17,20)(H,18,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.009 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -2.51859	SlogP: 0.2903	Reactive groups: 0

Topological Properties
Globularity: 0.0945364	Sterimol/B1: 2.51155	Sterimol/B2: 4.44527	Sterimol/B3: 5.51584
Sterimol/B4: 6.01203	Sterimol/L: 15.9231

Surface and Volume Properties
Accessible surface: 570.235	Positive charged surface: 414.628	Negative charged surface: 155.607	Volume: 303.625
Hydrophobic surface: 429.161	Hydrophilic surface: 141.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.