MMsINC Database Search


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MMsINC code: MMs01796936

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1cc(ccc1OC)CCN(C)c1ncnc2c3c([nH]c12)cccc3OC

InChI:

InChI=1/C22H24N4O3/c1-26(11-10-14-8-9-16(27-2)18(12-14)29-4)22-21-20(23-13-24-22)19-15(25-21)6-5-7-17(19)28-3/h5-9,12-13,25H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.184 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.6123	SlogP: 3.81577	Reactive groups: 0

Topological Properties
Globularity: 0.0570326	Sterimol/B1: 2.27645	Sterimol/B2: 3.73031	Sterimol/B3: 4.76252
Sterimol/B4: 6.52555	Sterimol/L: 20.0021

Surface and Volume Properties
Accessible surface: 684.978	Positive charged surface: 536.702	Negative charged surface: 142.723	Volume: 379
Hydrophobic surface: 584.604	Hydrophilic surface: 100.374

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.