MMsINC Database Search


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MMsINC code: MMs01858935

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

O(C(=O)c1ccc(cc1)C)CCn1c2nc3c(nc2c(C(OCC)=O)c1N)cccc3

InChI:

InChI=1/C23H22N4O4/c1-3-30-23(29)18-19-21(26-17-7-5-4-6-16(17)25-19)27(20(18)24)12-13-31-22(28)15-10-8-14(2)9-11-15/h4-11H,3,12-13,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.576 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -5.93748	SlogP: 3.77522	Reactive groups: 0

Topological Properties
Globularity: 0.0557332	Sterimol/B1: 2.18411	Sterimol/B2: 2.52269	Sterimol/B3: 5.18669
Sterimol/B4: 11.9417	Sterimol/L: 19.169

Surface and Volume Properties
Accessible surface: 734.14	Positive charged surface: 455.569	Negative charged surface: 278.571	Volume: 393.375
Hydrophobic surface: 556.312	Hydrophilic surface: 177.828

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.