MMsINC Database Search


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MMsINC code: MMs01807147

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O1Cc2c(nc3oc4c(ncnc4N(CCO)CCO)c3c2)CC1(C)C

InChI:

InChI=1/C18H22N4O4/c1-18(2)8-13-11(9-25-18)7-12-14-15(26-17(12)21-13)16(20-10-19-14)22(3-5-23)4-6-24/h7,10,23-24H,3-6,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.725 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -3.99591	SlogP: 1.67967	Reactive groups: 0

Topological Properties
Globularity: 0.0685031	Sterimol/B1: 2.4376	Sterimol/B2: 3.42047	Sterimol/B3: 4.69924
Sterimol/B4: 6.8915	Sterimol/L: 17.5576

Surface and Volume Properties
Accessible surface: 587.063	Positive charged surface: 458.249	Negative charged surface: 123.635	Volume: 327.25
Hydrophobic surface: 339.876	Hydrophilic surface: 247.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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.