MMsINC Database Search


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MMsINC code: MMs01813438

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

o1c2c(ncnc2NCc2ccccc2)c2c3c(CCC3)c(nc12)C(C)C

InChI:

InChI=1/C22H22N4O/c1-13(2)18-16-10-6-9-15(16)17-19-20(27-22(17)26-18)21(25-12-24-19)23-11-14-7-4-3-5-8-14/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9072 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.69503	SlogP: 5.26154	Reactive groups: 0

Topological Properties
Globularity: 0.0487737	Sterimol/B1: 2.33152	Sterimol/B2: 2.38562	Sterimol/B3: 4.92746
Sterimol/B4: 9.28967	Sterimol/L: 16.9326

Surface and Volume Properties
Accessible surface: 649.56	Positive charged surface: 459.546	Negative charged surface: 183.785	Volume: 355.875
Hydrophobic surface: 492.476	Hydrophilic surface: 157.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.