MMsINC Database Search


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MMsINC code: MMs01831139

Type: Neutral
Formula: C₂₃H₂₀N₄O₄

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(OCC)=O)cccc3)CC=C

InChI:

InChI=1/C23H20N4O4/c1-3-13-31-23(29)18-19-21(26-17-8-6-5-7-16(17)25-19)27(20(18)24)15-11-9-14(10-12-15)22(28)30-4-2/h3,5-12H,1,4,13,24H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.4 kcal/mol

Physical Properties
Molecular Weight: 416.437 g/mol	logS: -5.98931	SlogP: 3.6754	Reactive groups: 0

Topological Properties
Globularity: 0.0407046	Sterimol/B1: 3.15617	Sterimol/B2: 4.46596	Sterimol/B3: 5.7165
Sterimol/B4: 8.5539	Sterimol/L: 19.9923

Surface and Volume Properties
Accessible surface: 733.122	Positive charged surface: 432.999	Negative charged surface: 300.123	Volume: 388.125
Hydrophobic surface: 492.964	Hydrophilic surface: 240.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.