MMsINC Database Search


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MMsINC code: MMs01670895

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O1c2c(C=C(c3nn(cc3\C=C\C(=O)N(C)C)-c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C23H19N3O3/c1-25(2)21(27)13-12-17-15-26(18-9-4-3-5-10-18)24-22(17)19-14-16-8-6-7-11-20(16)29-23(19)28/h3-15H,1-2H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.26 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.40128	SlogP: 3.4333	Reactive groups: 0

Topological Properties
Globularity: 0.0103319	Sterimol/B1: 2.36647	Sterimol/B2: 2.50952	Sterimol/B3: 3.10517
Sterimol/B4: 12.1344	Sterimol/L: 17.4789

Surface and Volume Properties
Accessible surface: 666.09	Positive charged surface: 383.269	Negative charged surface: 282.821	Volume: 366.375
Hydrophobic surface: 548.228	Hydrophilic surface: 117.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.