MMsINC Database Search


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MMsINC code: MMs01293725

Type: Neutral
Formula: C₂₂H₂₂N₄O₄

SMILES:

O(C)c1cc(ccc1OC)Cn1c2nc3c(nc2c(C(OCC)=O)c1N)cccc3

InChI:

InChI=1/C22H22N4O4/c1-4-30-22(27)18-19-21(25-15-8-6-5-7-14(15)24-19)26(20(18)23)12-13-9-10-16(28-2)17(11-13)29-3/h5-11H,4,12,23H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.853 kcal/mol

Physical Properties
Molecular Weight: 406.442 g/mol	logS: -5.15615	SlogP: 3.6753	Reactive groups: 0

Topological Properties
Globularity: 0.181785	Sterimol/B1: 2.1533	Sterimol/B2: 2.28683	Sterimol/B3: 6.58153
Sterimol/B4: 11.8733	Sterimol/L: 14.425

Surface and Volume Properties
Accessible surface: 680.831	Positive charged surface: 472.049	Negative charged surface: 208.782	Volume: 381.25
Hydrophobic surface: 520.705	Hydrophilic surface: 160.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.