MMsINC Database Search


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MMsINC code: MMs00433715

Type: Neutral
Formula: C₂₃H₂₁N₃O₅

SMILES:

o1c(ccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)N(C)C)-c1cc([N+](=O)[O
-])ccc1

InChI:

InChI=1/C23H21N3O5/c1-15-7-9-16(10-8-15)22(27)24-20(23(28)25(2)3)14-19-11-12-21(31-19)17-5-4-6-18(13-17)26(29)30/h4-14H,1-3H3,(H,24,27)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.235 kcal/mol

Physical Properties
Molecular Weight: 419.437 g/mol	logS: -7.34776	SlogP: 4.02232	Reactive groups: 0

Topological Properties
Globularity: 0.0248101	Sterimol/B1: 3.17927	Sterimol/B2: 4.24169	Sterimol/B3: 5.33689
Sterimol/B4: 6.1631	Sterimol/L: 19.9001

Surface and Volume Properties
Accessible surface: 665.21	Positive charged surface: 366.182	Negative charged surface: 299.029	Volume: 391.875
Hydrophobic surface: 548.834	Hydrophilic surface: 116.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.