MMsINC Database Search


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MMsINC code: MMs03074562

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1ccccc1)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5674 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.49191	SlogP: 4.89444	Reactive groups: 0

Topological Properties
Globularity: 0.0619286	Sterimol/B1: 3.04152	Sterimol/B2: 4.87184	Sterimol/B3: 5.74503
Sterimol/B4: 7.064	Sterimol/L: 18.2934

Surface and Volume Properties
Accessible surface: 654.754	Positive charged surface: 403.504	Negative charged surface: 239.829	Volume: 359.375
Hydrophobic surface: 586.773	Hydrophilic surface: 67.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.