MMsINC Database Search


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MMsINC code: MMs03336136

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CN1CCN(CC1)c1ncccn1

InChI:

InChI=1/C22H24N4O/c1-2-5-20(6-3-1)18-27-21-9-7-19(8-10-21)17-25-13-15-26(16-14-25)22-23-11-4-12-24-22/h1-12H,13-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.721 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.4498	SlogP: 3.9106	Reactive groups: 0

Topological Properties
Globularity: 0.0399616	Sterimol/B1: 3.34404	Sterimol/B2: 3.6185	Sterimol/B3: 4.0421
Sterimol/B4: 6.63259	Sterimol/L: 20.4142

Surface and Volume Properties
Accessible surface: 672.293	Positive charged surface: 480.705	Negative charged surface: 191.589	Volume: 365.75
Hydrophobic surface: 622.076	Hydrophilic surface: 50.217

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

MMs03336137
PUBCHEM-ZINC05649989