MMsINC Database Search


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MMsINC code: MMs00507300

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(CC)c1cc(N2C(=O)C(NNC(=O)c3ccccc3)CC2=O)ccc1

InChI:

InChI=1/C19H19N3O4/c1-2-26-15-10-6-9-14(11-15)22-17(23)12-16(19(22)25)20-21-18(24)13-7-4-3-5-8-13/h3-11,16,20H,2,12H2,1H3,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.543 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.9144	SlogP: 1.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0824404	Sterimol/B1: 2.35167	Sterimol/B2: 3.08891	Sterimol/B3: 5.67088
Sterimol/B4: 7.48012	Sterimol/L: 19.5021

Surface and Volume Properties
Accessible surface: 647.353	Positive charged surface: 371.486	Negative charged surface: 275.867	Volume: 330
Hydrophobic surface: 479.453	Hydrophilic surface: 167.9

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.