MMsINC Database Search


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MMsINC code: MMs01257680

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O1c2cc(NC(=O)CO\N=C\3/c4c(N(CCC)C/3=O)cccc4)ccc2OC1

InChI:

InChI=1/C20H19N3O5/c1-2-9-23-15-6-4-3-5-14(15)19(20(23)25)22-28-11-18(24)21-13-7-8-16-17(10-13)27-12-26-16/h3-8,10H,2,9,11-12H2,1H3,(H,21,24)/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.066 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.64279	SlogP: 2.5313	Reactive groups: 0

Topological Properties
Globularity: 0.0136921	Sterimol/B1: 2.10999	Sterimol/B2: 2.55585	Sterimol/B3: 3.0841
Sterimol/B4: 9.63861	Sterimol/L: 20.2693

Surface and Volume Properties
Accessible surface: 664.377	Positive charged surface: 440.418	Negative charged surface: 223.959	Volume: 346.25
Hydrophobic surface: 485.87	Hydrophilic surface: 178.507

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.