MMsINC Database Search


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MMsINC code: MMs01718088

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O(C)c1c(OC)c(OC)ccc1C(=O)N1CCCN(c2nc3c(nc12)cccc3)C

InChI:

InChI=1/C22H24N4O4/c1-25-12-7-13-26(21-20(25)23-15-8-5-6-9-16(15)24-21)22(27)14-10-11-17(28-2)19(30-4)18(14)29-3/h5-6,8-11H,7,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=261 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -3.59976	SlogP: 3.1423	Reactive groups: 0

Topological Properties
Globularity: 0.256339	Sterimol/B1: 2.87197	Sterimol/B2: 4.41969	Sterimol/B3: 6.2158
Sterimol/B4: 8.76156	Sterimol/L: 13.8217

Surface and Volume Properties
Accessible surface: 638.838	Positive charged surface: 506.369	Negative charged surface: 132.469	Volume: 378.375
Hydrophobic surface: 566.532	Hydrophilic surface: 72.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.