MMsINC Database Search


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MMsINC code: MMs01620406

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

O(C(=O)c1ccccc1)CCCn1c2nc3c(nc2c(C(OCC)=O)c1N)cccc3

InChI:

InChI=1/C23H22N4O4/c1-2-30-23(29)18-19-21(26-17-12-7-6-11-16(17)25-19)27(20(18)24)13-8-14-31-22(28)15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.529 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -5.66533	SlogP: 3.8569	Reactive groups: 0

Topological Properties
Globularity: 0.10958	Sterimol/B1: 2.24326	Sterimol/B2: 2.98644	Sterimol/B3: 6.20848
Sterimol/B4: 12.1488	Sterimol/L: 18.3789

Surface and Volume Properties
Accessible surface: 737.576	Positive charged surface: 457.519	Negative charged surface: 280.057	Volume: 396.25
Hydrophobic surface: 559.924	Hydrophilic surface: 177.652

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.