MMsINC Database Search


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MMsINC code: MMs01842295

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

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

InChI:

InChI=1/C23H22N4O4/c1-4-30-22(28)14-9-11-15(12-10-14)27-20(24)18(23(29)31-13(2)3)19-21(27)26-17-8-6-5-7-16(17)25-19/h5-13H,4,24H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.066 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -6.1475	SlogP: 3.8978	Reactive groups: 0

Topological Properties
Globularity: 0.0386601	Sterimol/B1: 2.8784	Sterimol/B2: 4.64383	Sterimol/B3: 5.25209
Sterimol/B4: 8.69189	Sterimol/L: 20.0891

Surface and Volume Properties
Accessible surface: 737.8	Positive charged surface: 455.653	Negative charged surface: 282.147	Volume: 394.875
Hydrophobic surface: 522.049	Hydrophilic surface: 215.751

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.