MMsINC Database Search


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MMsINC code: MMs00865924

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O1CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H22N4O2/c1-28-19-9-7-18(8-10-19)27-15-20(17-5-3-2-4-6-17)21-22(24-16-25-23(21)27)26-11-13-29-14-12-26/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.931 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -6.53948	SlogP: 3.9327	Reactive groups: 0

Topological Properties
Globularity: 0.0703774	Sterimol/B1: 3.2734	Sterimol/B2: 4.01953	Sterimol/B3: 5.31761
Sterimol/B4: 6.05109	Sterimol/L: 17.7293

Surface and Volume Properties
Accessible surface: 632.433	Positive charged surface: 461.616	Negative charged surface: 166.976	Volume: 375.75
Hydrophobic surface: 544.306	Hydrophilic surface: 88.127

Pharmacophoric Properties
Hydrogen bond donors: 0	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.